UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(1S)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] [(1S)-2-oxo-1-phenyl-2-[3-(trifl…

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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) 4.09 12.48 -16.09 1 7 0 86 468.435 7 ↓

Analogs

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Popular Name: [(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] [(1R)-2-oxo-1-phenyl-2-[3-(trifl…

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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) 4.09 12.45 -16.61 1 7 0 86 468.435 7 ↓

Analogs

44656531
44656531

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Popular Name: N-[3-(ethylcarbamoyl)phenyl]-6-isopropyl-1,3-dimethyl-pyrazolo[3,4-b]pyridine-4-carboxamide N-[3-(ethylcarbamoyl)phenyl]-6-i…

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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) 2.88 6.98 -21.43 2 7 0 89 379.464 5 ↓

Analogs

3383028
3383028

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Popular Name: [7-(1,1-dioxothiolan-3-yl)-9-methyl-5,7,8-triazabicyclo[4.3.0]nona-2,4,8,10-tetraen-3-yl]-(5-fluoro- [7-(1,1-dioxothiolan-3-yl)-9-met…

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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) 2.05 -3.97 -17.59 1 7 0 102 389.408 3 ↓

Analogs

12902879
12902879
12902883
12902883

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Popular Name: N-(1-ethylpropyl)-7-isopropyl-4-methyl-5,7,8-triazabicyclo[4.3.0]nona-1,3,5,8-tetraene-3-carboxamide N-(1-ethylpropyl)-7-isopropyl-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) 2.84 0.21 -10.33 1 5 0 59 288.395 5 ↓

Analogs

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Popular Name: methyl methyl

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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 7.99 -13.65 1 7 0 86 352.394 6 ↓

Analogs

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Popular Name: 1-isopropyl-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide 1-isopropyl-N-[(1S)-1-(4-sulfamo…

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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) 1.36 3.15 -17.99 3 8 0 120 387.465 5 ↓

Analogs

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Popular Name: 1-isopropyl-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide 1-isopropyl-N-[(1R)-1-(4-sulfamo…

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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) 1.36 3.14 -18.16 3 8 0 120 387.465 5 ↓

Analogs

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Popular Name: [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] [4-(5-methyl-1,2,4-oxadiazol-3-y…

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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) 3.14 8.6 -13.25 0 8 0 96 363.377 5 ↓

Analogs

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Popular Name: methyl methyl

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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) 1.27 8.69 -16.61 1 8 0 95 396.447 8 ↓

Analogs

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Popular Name: methyl methyl

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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) 1.27 8.8 -16.42 1 8 0 95 396.447 8 ↓

Analogs

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Popular Name: 1-tert-butyl-6-cyclopropyl-3-methyl-N-[4-(tetrazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine-4-carboxamide 1-tert-butyl-6-cyclopropyl-3-met…

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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) 2.48 10.32 -20.4 1 9 0 103 416.489 5 ↓

Analogs

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Popular Name: 1-tert-butyl-6-isopropyl-3-methyl-N-[4-(tetrazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine-4-carboxamide 1-tert-butyl-6-isopropyl-3-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) 3.17 10.11 -20.38 1 9 0 103 418.505 5 ↓

Analogs

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Popular Name: 7-isopropyl-4-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-5,7,8-triazabicyclo[4.3.0]nona-2,4,8,10-tetrae 7-isopropyl-4-methyl-N-[(1-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) 2.15 0.27 -14.07 1 7 0 77 374.448 5 ↓

Analogs

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Popular Name: 3-(2-furyl)-9-isopropyl-N-[(1-phenylpyrazol-4-yl)methyl]-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetr 3-(2-furyl)-9-isopropyl-N-[(1-ph…

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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 10.22 -14.85 1 8 0 91 426.48 6 ↓

Analogs

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Popular Name: 9-ethyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-(2-thienyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetrae 9-ethyl-N-[(1-phenylpyrazol-4-yl…

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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) 3.02 10.41 -14.36 1 7 0 78 428.521 6 ↓

Analogs

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Popular Name: N-[2-(5-bromo-2-thienyl)ethyl]-7-isopropyl-4-methyl-5,7,8-triazabicyclo[4.3.0]nona-2,4,8,10-tetraene N-[2-(5-bromo-2-thienyl)ethyl]-7…

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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) 3.73 -2.16 -13.75 1 5 0 59 407.337 5 ↓

Analogs

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Popular Name: N-[2-(5-bromo-2-thienyl)ethyl]-9-isopropyl-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-4-carboxa N-[2-(5-bromo-2-thienyl)ethyl]-9…

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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) 3.34 -2.28 -12.65 1 5 0 59 393.31 5 ↓

Analogs

10507090
10507090
10507901
10507901
25804878
25804878
25885856
25885856
26326321
26326321

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Popular Name: N-(4-acetylaminophenyl)-3-(2-furyl)-9-isopropyl-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-ca N-(4-acetylaminophenyl)-3-(2-fur…

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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) 2.60 -0.2 -20.26 2 8 0 102 403.442 5 ↓

Analogs

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Popular Name: N-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-9-isopropyl-3-(2-thienyl)-2,8,9-triazabicyclo[4.3.0]non N-(1,5-dimethyl-3-oxo-2-phenyl-p…

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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) 3.42 11.36 -29.22 1 8 0 87 472.574 5 ↓

Analogs

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Popular Name: N-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-9-isopropyl-3-(2-thienyl)-2,8,9-triazabicyclo[4.3. N-(2,5-dioxabicyclo[4.4.0]deca-7…

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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) 3.54 -1.23 -14.85 1 7 0 78 420.494 4 ↓

Analogs

10507521
10507521
31310250
31310250
31310253
31310253

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Popular Name: N-(2,5-dimethylphenyl)-3-(2-furyl)-9-isopropyl-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-car N-(2,5-dimethylphenyl)-3-(2-fury…

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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) 4.21 1.79 -11.3 1 6 0 72 374.444 4 ↓

Analogs

39548789
39548789

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Popular Name: 3-(2-furyl)-N-(2-furylmethyl)-9-isopropyl-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-carboxam 3-(2-furyl)-N-(2-furylmethyl)-9-…

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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) 2.34 0.63 -10.96 1 7 0 86 350.378 5 ↓

Analogs

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Popular Name: N-(2-furylmethyl)-9-isopropyl-3-(2-thienyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-carbox N-(2-furylmethyl)-9-isopropyl-3-…

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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) 2.99 -0.65 -10.44 1 6 0 72 366.446 5 ↓

Analogs

10506571
10506571

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Popular Name: [9-isopropyl-3-(2-thienyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraen-5-yl]-(2-methylindolin-1-y [9-isopropyl-3-(2-thienyl)-2,8,9…

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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) 4.59 0.57 -13.35 0 5 0 51 402.523 3 ↓

Analogs

10506567
10506567

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Popular Name: [9-isopropyl-3-(2-thienyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraen-5-yl]-(2-methylindolin-1-y [9-isopropyl-3-(2-thienyl)-2,8,9…

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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) 4.59 0.55 -13.36 0 5 0 51 402.523 3 ↓

Analogs

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Popular Name: 3,4-dihydro-2H-quinolin-1-yl-[3-(2-furyl)-9-isopropyl-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraen 3,4-dihydro-2H-quinolin-1-yl-[3-…

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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) 4.14 1.39 -11.96 0 6 0 64 386.455 3 ↓

Analogs

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Popular Name: 3,4-dihydro-2H-quinolin-1-yl-[9-isopropyl-3-(2-thienyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetra 3,4-dihydro-2H-quinolin-1-yl-[9-…

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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) 4.78 0.2 -11.7 0 5 0 51 402.523 3 ↓

Analogs

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Popular Name: N-(4-acetylphenyl)-3-(2-furyl)-9-isopropyl-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-carboxa N-(4-acetylphenyl)-3-(2-furyl)-9…

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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) 3.28 1.4 -17.02 1 7 0 90 388.427 5 ↓

Analogs

25804878
25804878
25885856
25885856
26326321
26326321
45667417
45667417
10506326
10506326

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Popular Name: 3-(2-furyl)-9-isopropyl-N-phenyl-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-carboxamide 3-(2-furyl)-9-isopropyl-N-phenyl…

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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) 3.39 0.91 -11.36 1 6 0 72 346.39 4 ↓

Analogs

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Popular Name: N-(2-bromophenyl)-3-(2-furyl)-9-isopropyl-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-carboxam N-(2-bromophenyl)-3-(2-furyl)-9-…

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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) 4.15 0.39 -9.44 1 6 0 72 425.286 4 ↓

Analogs

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Popular Name: N-(2-bromophenyl)-9-isopropyl-3-(2-thienyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-carbox N-(2-bromophenyl)-9-isopropyl-3-…

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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) 4.79 -0.9 -8.82 1 5 0 59 441.354 4 ↓

Analogs

10507521
10507521
31310250
31310250
31310253
31310253

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Popular Name: 3-(2-furyl)-9-isopropyl-N-(m-tolyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-carboxamide 3-(2-furyl)-9-isopropyl-N-(m-tol…

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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 1.23 -11.23 1 6 0 72 360.417 4 ↓

Analogs

10507626
10507626
10507886
10507886
22134313
22134313
25885856
25885856
26326321
26326321

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-furyl)-9-isopropyl-N-(o-tolyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-carboxamide 3-(2-furyl)-9-isopropyl-N-(o-tol…

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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) 3.79 1.46 -11.22 1 6 0 72 360.417 4 ↓

Analogs

10662006
10662006

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Popular Name: 9-isopropyl-N-(o-tolyl)-3-(2-thienyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-carboxamide 9-isopropyl-N-(o-tolyl)-3-(2-thi…

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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) 4.43 0.18 -10.7 1 5 0 59 376.485 4 ↓

Analogs

10511420
10511420

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Popular Name: 3-(2-furyl)-9-isopropyl-N-(3-methoxyphenyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-carbox 3-(2-furyl)-9-isopropyl-N-(3-met…

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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) 3.42 0.93 -14.3 1 7 0 82 376.416 5 ↓

Analogs

30928999
30928999
31814499
31814499

Draw Identity 99% 90% 80% 70%

Popular Name: 9-isopropyl-N-(3-methoxyphenyl)-3-(2-thienyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-carb 9-isopropyl-N-(3-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) 4.06 -0.35 -13.78 1 6 0 69 392.484 5 ↓

Analogs

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Popular Name: 3-(2-furyl)-9-isopropyl-N-(2-methoxyphenyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-carbox 3-(2-furyl)-9-isopropyl-N-(2-met…

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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) 3.39 1.06 -11.13 1 7 0 82 376.416 5 ↓

Analogs

30776548
30776548
31735434
31735434
31735437
31735437

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Popular Name: 9-isopropyl-N-(2-methoxyphenyl)-3-(2-thienyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-carb 9-isopropyl-N-(2-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) 4.04 -0.23 -10.58 1 6 0 69 392.484 5 ↓

Analogs

31310250
31310250
31310253
31310253
10506508
10506508
10507227
10507227

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Popular Name: N-(2,3-dimethylphenyl)-3-(2-furyl)-9-isopropyl-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-car N-(2,3-dimethylphenyl)-3-(2-fury…

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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) 4.19 1.69 -11.37 1 6 0 72 374.444 4 ↓

Analogs

10507886
10507886
12985460
12985460
22134313
22134313
25885856
25885856
10507301
10507301

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Popular Name: N-(2,4-dimethylphenyl)-3-(2-furyl)-9-isopropyl-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-car N-(2,4-dimethylphenyl)-3-(2-fury…

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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) 4.21 1.79 -11.21 1 6 0 72 374.444 4 ↓

Analogs

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Popular Name: N-(4-fluorophenyl)-3-(2-furyl)-9-isopropyl-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-carboxa N-(4-fluorophenyl)-3-(2-furyl)-9…

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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) 3.55 1.65 -11.63 1 6 0 72 364.38 4 ↓

Analogs

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Popular Name: N-(2-chlorophenyl)-3-(2-furyl)-9-isopropyl-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-carboxa N-(2-chlorophenyl)-3-(2-furyl)-9…

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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) 4.01 0.94 -9.57 1 6 0 72 380.835 4 ↓

Analogs

31733103
31733103

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Popular Name: N-(2-chlorophenyl)-9-isopropyl-3-(2-thienyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-carbo N-(2-chlorophenyl)-9-isopropyl-3…

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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) 4.66 -0.34 -8.94 1 5 0 59 396.903 4 ↓

Analogs

12985460
12985460
22134313
22134313
10507301
10507301
10507626
10507626

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Popular Name: 3-(2-furyl)-9-isopropyl-N-(2,4,6-trimethylphenyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5- 3-(2-furyl)-9-isopropyl-N-(2,4,6…

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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) 3.65 11.19 -10.86 1 6 0 73 388.471 4 ↓

Analogs

25804878
25804878
25885856
25885856
26326321
26326321
45667417
45667417
10506326
10506326

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Popular Name: N-(4-dimethylaminophenyl)-3-(2-furyl)-9-isopropyl-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5- N-(4-dimethylaminophenyl)-3-(2-f…

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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) 3.49 0.95 -12.15 1 7 0 76 389.459 5 ↓

Analogs

10513142
10513142
10660589
10660589
11211481
11211481

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Popular Name: N-(2-ethyl-6-methyl-phenyl)-3-(2-furyl)-9-isopropyl-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene- N-(2-ethyl-6-methyl-phenyl)-3-(2…

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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) 3.72 1.99 -10.41 1 6 0 72 388.471 5 ↓

Analogs

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Popular Name: N-(2-ethyl-6-methyl-phenyl)-9-isopropyl-3-(2-thienyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraen N-(2-ethyl-6-methyl-phenyl)-9-is…

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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) 4.36 0.7 -9.91 1 5 0 59 404.539 5 ↓

Analogs

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Popular Name: 3-(2-furyl)-9-isopropyl-N-(3-methylsulfanylphenyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5 3-(2-furyl)-9-isopropyl-N-(3-met…

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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) 3.79 0.55 -13.97 1 6 0 72 392.484 5 ↓

Analogs

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Popular Name: 3-(2-furyl)-N-(2-iodophenyl)-9-isopropyl-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-carboxami 3-(2-furyl)-N-(2-iodophenyl)-9-i…

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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) 4.42 0.35 -8.98 1 6 0 72 472.286 4 ↓

Parameters Provided:

ring.id = 3129
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 = 3129 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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