UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

622800
622800
622806
622806

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Popular Name: N-[4-(4-amino-3-cyano-9-phenyl-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,6,9-trien-2-yl)phenyl]acetamide N-[4-(4-amino-3-cyano-9-phenyl-5…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.11 4.05 -15.22 4 7 0 117 371.4 3 ↓
Ref Reference (pH 7) 2.11 3.38 -15.62 4 7 0 117 371.4 3 ↓
Lo Low (pH 4.5-6) 2.11 4.23 -64.08 5 7 1 118 372.408 3 ↓

Analogs

36618838
36618838
36618839
36618839
4820028
4820028

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Popular Name: N-[4-[4-amino-9-(2-chlorophenyl)-3-cyano-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,6,9-trien-2-yl]phenyl]a N-[4-[4-amino-9-(2-chlorophenyl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.74 4.6 -16.66 4 7 0 117 405.845 3 ↓
Lo Low (pH 4.5-6) 2.74 4.84 -64.75 5 7 1 118 406.853 3 ↓

Analogs

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Popular Name: N-[4-[4-amino-3-cyano-9-(2-thienyl)-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,6,9-trien-2-yl]phenyl]acetam N-[4-[4-amino-3-cyano-9-(2-thien…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.90 2.93 -15.22 4 7 0 117 377.429 3 ↓
Lo Low (pH 4.5-6) 1.90 3.15 -63.86 5 7 1 118 378.437 3 ↓

Analogs

622800
622800
622806
622806

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Popular Name: N-[4-(4-amino-3-cyano-9-phenyl-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,6,9-trien-2-yl)phenyl]acetamide N-[4-(4-amino-3-cyano-9-phenyl-5…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.11 3.99 -15.34 4 7 0 117 371.4 3 ↓
Ref Reference (pH 7) 2.11 3.38 -15.05 4 7 0 117 371.4 3 ↓
Lo Low (pH 4.5-6) 2.11 4.21 -62.96 5 7 1 118 372.408 3 ↓

Analogs

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Popular Name: N-[4-[4-amino-3-cyano-9-(2-thienyl)-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,6,9-trien-2-yl]phenyl]acetam N-[4-[4-amino-3-cyano-9-(2-thien…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.90 3.24 -15.28 4 7 0 117 377.429 3 ↓
Lo Low (pH 4.5-6) 1.90 3.47 -63.57 5 7 1 118 378.437 3 ↓

Analogs

4102869
4102869

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Popular Name: (4R)-6-amino-4-[3-methoxy-4-(2-morpholinoethoxy)phenyl]-3-propyl-2,4-dihydropyrano[6,5-c]pyrazole-5- (4R)-6-amino-4-[3-methoxy-4-(2-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.04 1.65 -12.95 3 9 0 119 439.516 8 ↓
Lo Low (pH 4.5-6) 2.04 3.94 -41.25 4 9 1 120 440.524 8 ↓

Analogs

4102869
4102869

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Popular Name: (4S)-6-amino-4-[3-methoxy-4-(2-morpholinoethoxy)phenyl]-3-propyl-2,4-dihydropyrano[6,5-c]pyrazole-5- (4S)-6-amino-4-[3-methoxy-4-(2-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.04 1.83 -12.73 3 9 0 119 439.516 8 ↓
Lo Low (pH 4.5-6) 2.04 5.21 -100.15 5 9 2 121 441.532 8 ↓
Lo Low (pH 4.5-6) 2.04 4.1 -42.25 4 9 1 120 440.524 8 ↓

Analogs

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Popular Name: (4S)-6-amino-3-(4-methoxyphenyl)-4-[5-(2-methyl-3-nitro-phenyl)-2-furyl]-1,4-dihydropyrano[5,6-d]pyr (4S)-6-amino-3-(4-methoxyphenyl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.44 7.61 -16.88 3 10 0 156 469.457 5 ↓
Lo Low (pH 4.5-6) 4.44 7.94 -60.18 4 10 1 158 470.465 5 ↓

Analogs

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Popular Name: (4R)-6-amino-3-(4-methoxyphenyl)-4-[5-(2-methyl-3-nitro-phenyl)-2-furyl]-1,4-dihydropyrano[5,6-d]pyr (4R)-6-amino-3-(4-methoxyphenyl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.44 7.65 -16.52 3 10 0 156 469.457 5 ↓
Lo Low (pH 4.5-6) 4.44 7.97 -60.45 4 10 1 158 470.465 5 ↓

Analogs

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Popular Name: 2-[4-[(4S)-6-amino-3-(4-chlorophenyl)-5-cyano-1,4-dihydropyrano[5,6-d]pyrazol-4-yl]-3-phenyl-pyrazol 2-[4-[(4S)-6-amino-3-(4-chloroph…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.36 3.25 -23.04 5 9 0 149 471.908 5 ↓
Lo Low (pH 4.5-6) 2.36 3.58 -63.6 6 9 1 150 472.916 5 ↓

Analogs

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Popular Name: 2-[4-[(4R)-6-amino-3-(4-chlorophenyl)-5-cyano-1,4-dihydropyrano[5,6-d]pyrazol-4-yl]-3-phenyl-pyrazol 2-[4-[(4R)-6-amino-3-(4-chloroph…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.36 3.56 -25.92 5 9 0 149 471.908 5 ↓
Lo Low (pH 4.5-6) 2.36 3.89 -70.83 6 9 1 150 472.916 5 ↓

Analogs

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Popular Name: (4S)-6-amino-4-[5-chloro-2-[(2-chloro-6-fluoro-phenyl)methoxy]phenyl]-3-propyl-1,4-dihydropyrano[5,6 (4S)-6-amino-4-[5-chloro-2-[(2-c…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.52 8.02 -12.66 3 6 0 97 473.335 6 ↓
Lo Low (pH 4.5-6) 5.52 8.34 -52.57 4 6 1 99 474.343 6 ↓

Analogs

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Popular Name: (4R)-6-amino-4-[5-chloro-2-[(2-chloro-6-fluoro-phenyl)methoxy]phenyl]-3-propyl-1,4-dihydropyrano[5,6 (4R)-6-amino-4-[5-chloro-2-[(2-c…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.52 7.96 -12.69 3 6 0 97 473.335 6 ↓
Lo Low (pH 4.5-6) 5.52 8.28 -52.71 4 6 1 99 474.343 6 ↓

Analogs

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Popular Name: (4S)-6-amino-4-[5-(5-chloro-2-nitro-phenyl)-2-furyl]-3-(p-tolyl)-1,4-dihydropyrano[5,6-d]pyrazole-5- (4S)-6-amino-4-[5-(5-chloro-2-ni…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.09 9.47 -16.44 3 9 0 147 473.876 4 ↓
Lo Low (pH 4.5-6) 5.09 9.8 -52.81 4 9 1 148 474.884 4 ↓

Analogs

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Popular Name: (4R)-6-amino-4-[5-(5-chloro-2-nitro-phenyl)-2-furyl]-3-(p-tolyl)-1,4-dihydropyrano[5,6-d]pyrazole-5- (4R)-6-amino-4-[5-(5-chloro-2-ni…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.09 9.5 -16.59 3 9 0 147 473.876 4 ↓
Lo Low (pH 4.5-6) 5.09 9.83 -57.77 4 9 1 148 474.884 4 ↓

Analogs

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Popular Name: (4S)-6-amino-3-(4-chlorophenyl)-4-[5-(2-methyl-3-nitro-phenyl)-2-furyl]-1,4-dihydropyrano[5,6-d]pyra (4S)-6-amino-3-(4-chlorophenyl)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.06 8.82 -15.64 3 9 0 147 473.876 4 ↓
Lo Low (pH 4.5-6) 5.06 9.15 -59.54 4 9 1 148 474.884 4 ↓

Analogs

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Popular Name: (4R)-6-amino-3-(4-chlorophenyl)-4-[5-(2-methyl-3-nitro-phenyl)-2-furyl]-1,4-dihydropyrano[5,6-d]pyra (4R)-6-amino-3-(4-chlorophenyl)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.06 8.86 -15.33 3 9 0 147 473.876 4 ↓
Lo Low (pH 4.5-6) 5.06 9.17 -60.64 4 9 1 148 474.884 4 ↓

Analogs

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Popular Name: (4S)-6-amino-3-(4-chlorophenyl)-4-[5-(2-methyl-4-nitro-phenyl)-2-furyl]-1,4-dihydropyrano[5,6-d]pyra (4S)-6-amino-3-(4-chlorophenyl)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.09 8.93 -14.08 3 9 0 147 473.876 4 ↓
Lo Low (pH 4.5-6) 5.09 9.25 -63.16 4 9 1 148 474.884 4 ↓

Analogs

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Popular Name: (4R)-6-amino-3-(4-chlorophenyl)-4-[5-(2-methyl-4-nitro-phenyl)-2-furyl]-1,4-dihydropyrano[5,6-d]pyra (4R)-6-amino-3-(4-chlorophenyl)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.09 8.96 -13.85 3 9 0 147 473.876 4 ↓
Lo Low (pH 4.5-6) 5.09 9.28 -61.14 4 9 1 148 474.884 4 ↓

Analogs

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Popular Name: (4S)-6-amino-4-[2-[(3-fluorophenyl)methoxy]-5-nitro-phenyl]-3-phenyl-1,4-dihydropyrano[5,6-d]pyrazol (4S)-6-amino-4-[2-[(3-fluorophen…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.57 9.55 -16.59 3 9 0 143 483.459 6 ↓
Lo Low (pH 4.5-6) 4.57 9.89 -67.72 4 9 1 144 484.467 6 ↓

Analogs

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Popular Name: (4R)-6-amino-4-[2-[(3-fluorophenyl)methoxy]-5-nitro-phenyl]-3-phenyl-1,4-dihydropyrano[5,6-d]pyrazol (4R)-6-amino-4-[2-[(3-fluorophen…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.57 8.91 -16.99 3 9 0 143 483.459 6 ↓
Lo Low (pH 4.5-6) 4.57 9.24 -60.58 4 9 1 144 484.467 6 ↓

Analogs

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Popular Name: (4S)-6-amino-4-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxy-phenyl]-3-methyl-1,4-dihydropyrano[5,6 (4S)-6-amino-4-[3-bromo-4-[(2-fl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.74 6.33 -14.37 3 7 0 106 485.313 5 ↓
Lo Low (pH 4.5-6) 3.74 6.65 -58.51 4 7 1 108 486.321 5 ↓

Analogs

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Popular Name: (4R)-6-amino-4-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxy-phenyl]-3-methyl-1,4-dihydropyrano[5,6 (4R)-6-amino-4-[3-bromo-4-[(2-fl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.74 6.32 -14.37 3 7 0 106 485.313 5 ↓
Lo Low (pH 4.5-6) 3.74 6.64 -58.54 4 7 1 108 486.321 5 ↓

Analogs

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Popular Name: (4S)-6-amino-4-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxy-phenyl]-3-propyl-1,4-dihydropyrano (4S)-6-amino-4-[3-(1,3-benzothia…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.25 7.6 -15.53 3 7 0 110 489.626 7 ↓
Lo Low (pH 4.5-6) 5.25 7.92 -60.86 4 7 1 111 490.634 7 ↓

Analogs

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Popular Name: (4R)-6-amino-4-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxy-phenyl]-3-propyl-1,4-dihydropyrano (4R)-6-amino-4-[3-(1,3-benzothia…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.25 7.7 -15.88 3 7 0 110 489.626 7 ↓
Lo Low (pH 4.5-6) 5.25 8.03 -60.88 4 7 1 111 490.634 7 ↓

Analogs

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Popular Name: [3-[(4S)-6-amino-5-cyano-3-phenyl-1,4-dihydropyrano[5,6-d]pyrazol-4-yl]phenyl] [3-[(4S)-6-amino-5-cyano-3-pheny…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.08 10.47 -16.72 3 10 0 160 493.479 6 ↓
Lo Low (pH 4.5-6) 5.08 10.8 -61.69 4 10 1 161 494.487 6 ↓

Analogs

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Popular Name: [3-[(4R)-6-amino-5-cyano-3-phenyl-1,4-dihydropyrano[5,6-d]pyrazol-4-yl]phenyl] [3-[(4R)-6-amino-5-cyano-3-pheny…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.08 10.51 -16.44 3 10 0 160 493.479 6 ↓
Lo Low (pH 4.5-6) 5.08 10.84 -61.68 4 10 1 161 494.487 6 ↓

Analogs

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Popular Name: 2-[4-[(4S)-6-amino-5-cyano-3-(4-isopropoxyphenyl)-1,4-dihydropyrano[5,6-d]pyrazol-4-yl]-3-phenyl-pyr 2-[4-[(4S)-6-amino-5-cyano-3-(4-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.47 3.59 -24.03 5 10 0 158 495.543 7 ↓
Lo Low (pH 4.5-6) 2.47 3.92 -63.57 6 10 1 160 496.551 7 ↓

Analogs

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Popular Name: 2-[4-[(4R)-6-amino-5-cyano-3-(4-isopropoxyphenyl)-1,4-dihydropyrano[5,6-d]pyrazol-4-yl]-3-phenyl-pyr 2-[4-[(4R)-6-amino-5-cyano-3-(4-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.47 3.88 -27.41 5 10 0 158 495.543 7 ↓
Lo Low (pH 4.5-6) 2.47 4.2 -71.78 6 10 1 160 496.551 7 ↓

Analogs

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Popular Name: (4R)-6-amino-3-methyl-1-(2-naphthyl)-4-(4-pyridyl)-4H-pyrano[5,6-d]pyrazole-5-carbonitrile (4R)-6-amino-3-methyl-1-(2-napht…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.89 8 -11.66 2 6 0 90 379.423 2 ↓
Lo Low (pH 4.5-6) 2.89 8.27 -39.81 3 6 1 91 380.431 2 ↓

Analogs

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Popular Name: (4S)-6-amino-3-methyl-1-(2-naphthyl)-4-(4-pyridyl)-4H-pyrano[5,6-d]pyrazole-5-carbonitrile (4S)-6-amino-3-methyl-1-(2-napht…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.89 8.07 -11.5 2 6 0 90 379.423 2 ↓
Lo Low (pH 4.5-6) 2.89 8.35 -40.4 3 6 1 91 380.431 2 ↓

Analogs

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Popular Name: (4R)-6-amino-3-methyl-1-(2-naphthyl)-4-(3-pyridyl)-4H-pyrano[5,6-d]pyrazole-5-carbonitrile (4R)-6-amino-3-methyl-1-(2-napht…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.94 8 -12.57 2 6 0 90 379.423 2 ↓
Lo Low (pH 4.5-6) 2.94 8.29 -38.22 3 6 1 91 380.431 2 ↓

Analogs

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Popular Name: (4S)-6-amino-3-methyl-1-(2-naphthyl)-4-(3-pyridyl)-4H-pyrano[5,6-d]pyrazole-5-carbonitrile (4S)-6-amino-3-methyl-1-(2-napht…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.94 8.02 -12.21 2 6 0 90 379.423 2 ↓
Lo Low (pH 4.5-6) 2.94 8.3 -39.04 3 6 1 91 380.431 2 ↓

Analogs

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Popular Name: (4S)-6-amino-4-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrano[5,6-d]pyrazole-5-carbo (4S)-6-amino-4-(4-methoxyphenyl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.58 3.45 -13.16 3 9 0 125 434.452 6 ↓
Lo Low (pH 4.5-6) 2.58 3.88 -60.49 4 9 1 126 435.46 6 ↓

Analogs

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Popular Name: (4R)-6-amino-4-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrano[5,6-d]pyrazole-5-carbo (4R)-6-amino-4-(4-methoxyphenyl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.58 3.6 -13.38 3 9 0 125 434.452 6 ↓
Lo Low (pH 4.5-6) 2.58 4.02 -60.24 4 9 1 126 435.46 6 ↓

Analogs

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Popular Name: [2-[(4S)-6-amino-5-cyano-3-(3-nitrophenyl)-1,4-dihydropyrano[5,6-d]pyrazol-4-yl]phenyl] [2-[(4S)-6-amino-5-cyano-3-(3-ni…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.25 5.63 -18.03 3 12 0 172 488.46 5 ↓

Analogs

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Popular Name: [2-[(4R)-6-amino-5-cyano-3-(3-nitrophenyl)-1,4-dihydropyrano[5,6-d]pyrazol-4-yl]phenyl] [2-[(4R)-6-amino-5-cyano-3-(3-ni…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.25 5.49 -16.02 3 12 0 172 488.46 5 ↓

Analogs

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Popular Name: [3-[(4S)-6-amino-5-cyano-3-(3-nitrophenyl)-1,4-dihydropyrano[5,6-d]pyrazol-4-yl]phenyl] [3-[(4S)-6-amino-5-cyano-3-(3-ni…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.28 5.88 -18.9 3 12 0 172 488.46 5 ↓
Lo Low (pH 4.5-6) 2.28 6.15 -70.58 4 12 1 174 489.468 5 ↓

Analogs

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Popular Name: [3-[(4R)-6-amino-5-cyano-3-(3-nitrophenyl)-1,4-dihydropyrano[5,6-d]pyrazol-4-yl]phenyl] [3-[(4R)-6-amino-5-cyano-3-(3-ni…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.28 5.95 -19.62 3 12 0 172 488.46 5 ↓
Lo Low (pH 4.5-6) 2.28 6.17 -72.29 4 12 1 174 489.468 5 ↓

Analogs

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Popular Name: [4-[(4S)-6-amino-5-cyano-3-(3-nitrophenyl)-1,4-dihydropyrano[5,6-d]pyrazol-4-yl]phenyl] [4-[(4S)-6-amino-5-cyano-3-(3-ni…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.30 5.87 -20.96 3 12 0 172 488.46 5 ↓

Analogs

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Popular Name: [4-[(4R)-6-amino-5-cyano-3-(3-nitrophenyl)-1,4-dihydropyrano[5,6-d]pyrazol-4-yl]phenyl] [4-[(4R)-6-amino-5-cyano-3-(3-ni…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.30 5.96 -20.37 3 12 0 172 488.46 5 ↓

Analogs

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Popular Name: [4-[(4S)-6-amino-5-cyano-3-(3-nitrophenyl)-1,4-dihydropyrano[5,6-d]pyrazol-4-yl]phenyl] [4-[(4S)-6-amino-5-cyano-3-(3-ni…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.26 9.05 -20.76 3 10 0 160 485.481 6 ↓
Lo Low (pH 4.5-6) 4.26 9.33 -71.99 4 10 1 161 486.489 6 ↓

Analogs

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Popular Name: [4-[(4R)-6-amino-5-cyano-3-(3-nitrophenyl)-1,4-dihydropyrano[5,6-d]pyrazol-4-yl]phenyl] [4-[(4R)-6-amino-5-cyano-3-(3-ni…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.26 9.13 -20.03 3 10 0 160 485.481 6 ↓
Lo Low (pH 4.5-6) 4.26 9.34 -74.91 4 10 1 161 486.489 6 ↓

Analogs

40147176
40147176
40147177
40147177

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Popular Name: (4R)-6-amino-3-methyl-4-(5-methyl-2-furyl)-1-(p-tolyl)-4H-pyrano[2,3-c]pyrazole-5-carbonitrile (4R)-6-amino-3-methyl-4-(5-methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.71 7.2 -10.74 2 6 0 90 346.39 2 ↓
Lo Low (pH 4.5-6) 2.71 7.56 -49.79 3 6 1 92 347.398 2 ↓

Analogs

40147176
40147176
40147177
40147177

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Popular Name: (4S)-6-amino-3-methyl-4-(5-methyl-2-furyl)-1-(p-tolyl)-4H-pyrano[2,3-c]pyrazole-5-carbonitrile (4S)-6-amino-3-methyl-4-(5-methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.71 7.25 -10.51 2 6 0 90 346.39 2 ↓
Lo Low (pH 4.5-6) 2.71 7.61 -48.43 3 6 1 92 347.398 2 ↓

Analogs

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Popular Name: (4S)-6-amino-3-(2,5-dimethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrano[2,3-c]pyrazole- (4S)-6-amino-3-(2,5-dimethoxyphe…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.81 4.86 -11.69 3 7 0 106 442.397 5 ↓
Lo Low (pH 4.5-6) 3.81 5.23 -61.47 4 7 1 108 443.405 5 ↓

Analogs

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Popular Name: (4R)-6-amino-3-(2,5-dimethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrano[2,3-c]pyrazole- (4R)-6-amino-3-(2,5-dimethoxyphe…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.81 4.86 -11.65 3 7 0 106 442.397 5 ↓
Lo Low (pH 4.5-6) 3.81 5.27 -61.23 4 7 1 108 443.405 5 ↓

Analogs

2788736
2788736

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Popular Name: (4R)-6-amino-3-(1,1,2,2,2-pentafluoroethyl)-1-phenyl-4-quinoxalin-2-yl-4H-pyrano[2,3-c]pyrazole-5-ca (4R)-6-amino-3-(1,1,2,2,2-pentaf…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.38 7.52 -15.5 2 7 0 103 484.388 4 ↓
Lo Low (pH 4.5-6) 4.38 7.97 -66.93 3 7 1 104 485.396 4 ↓

Analogs

2788735
2788735

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Popular Name: (4S)-6-amino-3-(1,1,2,2,2-pentafluoroethyl)-1-phenyl-4-quinoxalin-2-yl-4H-pyrano[2,3-c]pyrazole-5-ca (4S)-6-amino-3-(1,1,2,2,2-pentaf…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.38 7.53 -15.24 2 7 0 103 484.388 4 ↓
Lo Low (pH 4.5-6) 4.38 7.98 -65.49 3 7 1 104 485.396 4 ↓

Analogs

2788759
2788759
34964321
34964321
34964323
34964323

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Popular Name: (4S)-6-amino-1,3-diphenyl-4-quinoxalin-2-yl-4H-pyrano[2,3-c]pyrazole-5-carbonitrile (4S)-6-amino-1,3-diphenyl-4-quin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.27 -1.23 -14.22 2 7 0 102 442.482 3 ↓

Parameters Provided:

ring.id = 1881
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 1881 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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