UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36613775
36613775
36613776
36613776
40995594
40995594
40995940
40995940
1285094
1285094

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Popular Name: 2-[3-(p-tolyl)propanoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide 2-[3-(p-tolyl)propanoylamino]-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) 3.59 -3.08 -11.53 3 4 0 72 342.464 5 ↓

Analogs

11990513
11990513
36613775
36613775
36613776
36613776
40995620
40995620
40995622
40995622

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Popular Name: (6R)-6-methyl-2-[3-(p-tolyl)propanoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide (6R)-6-methyl-2-[3-(p-tolyl)prop…

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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) 4.07 -2.72 -11.21 3 4 0 72 356.491 5 ↓

Analogs

36613775
36613775
36613776
36613776
40995620
40995620
40995622
40995622
40995969
40995969

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Popular Name: (6S)-6-methyl-2-[3-(p-tolyl)propanoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide (6S)-6-methyl-2-[3-(p-tolyl)prop…

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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) 4.07 -2.71 -11.22 3 4 0 72 356.491 5 ↓

Analogs

2608703
2608703
2609105
2609105
2609107
2609107
1283955
1283955

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Popular Name: 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide 2-[3-(3,4-dimethoxyphenyl)propan…

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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) 2.79 -3.06 -15.46 3 6 0 91 388.489 7 ↓

Analogs

11990528
11990528
2609105
2609105
2609107
2609107
1283955
1283955

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Popular Name: (6S)-2-[3-(3,4-dimethoxyphenyl)propanoylamino]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxami (6S)-2-[3-(3,4-dimethoxyphenyl)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) 3.27 -2.7 -15.3 3 6 0 91 402.516 7 ↓

Analogs

2609105
2609105
2609107
2609107
1283955
1283955
11990527
11990527

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Popular Name: (6R)-2-[3-(3,4-dimethoxyphenyl)propanoylamino]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxami (6R)-2-[3-(3,4-dimethoxyphenyl)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) 3.27 -2.7 -15.18 3 6 0 91 402.516 7 ↓

Analogs

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Popular Name: (2S)-4-[(3-carbamoyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino]-2-methyl-4-oxo-2-phenyl-butanoic (2S)-4-[(3-carbamoyl-4,5,6,7-tet…

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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) 2.56 6.64 -61.01 3 6 -1 112 385.465 6 ↓

Analogs

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Popular Name: (2R)-4-[(3-carbamoyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino]-2-methyl-4-oxo-2-phenyl-butanoic (2R)-4-[(3-carbamoyl-4,5,6,7-tet…

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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) 2.56 6.64 -64.03 3 6 -1 112 385.465 6 ↓

Analogs

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Popular Name: (2R)-4-[(3-carbamoyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino]-4-oxo-2-phenyl-butanoic (2R)-4-[(3-carbamoyl-4,5,6,7-tet…

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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) 2.41 6.41 -62.79 3 6 -1 112 371.438 6 ↓

Analogs

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Popular Name: (2S)-4-[(3-carbamoyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino]-4-oxo-2-phenyl-butanoic (2S)-4-[(3-carbamoyl-4,5,6,7-tet…

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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) 2.41 6.73 -57.32 3 6 -1 112 371.438 6 ↓

Analogs

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Popular Name: (2R)-4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-2-methyl-4-oxo-2-phen (2R)-4-[[(6R)-3-carbamoyl-6-meth…

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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) 3.04 7.25 -63.79 3 6 -1 112 399.492 6 ↓

Analogs

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Popular Name: (2R)-4-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-2-methyl-4-oxo-2-phen (2R)-4-[[(6S)-3-carbamoyl-6-meth…

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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) 3.04 7.25 -60.7 3 6 -1 112 399.492 6 ↓

Analogs

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Popular Name: (2S)-4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-2-methyl-4-oxo-2-phen (2S)-4-[[(6R)-3-carbamoyl-6-meth…

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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) 3.04 7.25 -60.76 3 6 -1 112 399.492 6 ↓

Analogs

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Popular Name: (2S)-4-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-2-methyl-4-oxo-2-phen (2S)-4-[[(6S)-3-carbamoyl-6-meth…

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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) 3.04 7.25 -60.67 3 6 -1 112 399.492 6 ↓

Analogs

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Popular Name: (2R)-4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-4-oxo-2-phenyl-butano (2R)-4-[[(6R)-3-carbamoyl-6-meth…

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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 7.03 -62.51 3 6 -1 112 385.465 6 ↓

Analogs

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Popular Name: (2R)-4-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-4-oxo-2-phenyl-butano (2R)-4-[[(6S)-3-carbamoyl-6-meth…

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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 7.03 -59.74 3 6 -1 112 385.465 6 ↓

Analogs

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Popular Name: (2S)-4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-4-oxo-2-phenyl-butano (2S)-4-[[(6R)-3-carbamoyl-6-meth…

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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 7.02 -59.69 3 6 -1 112 385.465 6 ↓

Analogs

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Popular Name: (2S)-4-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-4-oxo-2-phenyl-butano (2S)-4-[[(6S)-3-carbamoyl-6-meth…

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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 7.02 -62.49 3 6 -1 112 385.465 6 ↓

Analogs

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Popular Name: (2S)-4-[(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino]-2-methyl-4-oxo-2-phenyl-butanoic (2S)-4-[(3-cyano-4,5,6,7-tetrahy…

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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) 3.50 10.37 -56.11 1 5 -1 93 367.45 5 ↓

Analogs

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Popular Name: (2R)-4-[(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino]-2-methyl-4-oxo-2-phenyl-butanoic (2R)-4-[(3-cyano-4,5,6,7-tetrahy…

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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) 3.50 10.37 -56.08 1 5 -1 93 367.45 5 ↓

Analogs

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Popular Name: (2S)-4-[(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino]-4-oxo-2-phenyl-butanoic (2S)-4-[(3-cyano-4,5,6,7-tetrahy…

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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 10.14 -54.99 1 5 -1 93 353.423 5 ↓

Analogs

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Popular Name: (2R)-4-[(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino]-4-oxo-2-phenyl-butanoic (2R)-4-[(3-cyano-4,5,6,7-tetrahy…

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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 10.13 -55.01 1 5 -1 93 353.423 5 ↓

Analogs

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Popular Name: (2R)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino]-2-methyl-4-oxo-2-phenyl-butano (2R)-4-[(3-ethoxycarbonyl-4,5,6,…

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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) 3.95 11.63 -61.48 1 6 -1 96 414.503 8 ↓

Analogs

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Popular Name: (2S)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino]-2-methyl-4-oxo-2-phenyl-butano (2S)-4-[(3-ethoxycarbonyl-4,5,6,…

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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) 3.95 11.66 -60.17 1 6 -1 96 414.503 8 ↓

Analogs

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Popular Name: (2R)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino]-4-oxo-2-phenyl-butanoic (2R)-4-[(3-ethoxycarbonyl-4,5,6,…

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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) 3.80 11.42 -60.3 1 6 -1 96 400.476 8 ↓

Analogs

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Popular Name: (2S)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino]-4-oxo-2-phenyl-butanoic (2S)-4-[(3-ethoxycarbonyl-4,5,6,…

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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) 3.80 11.72 -56.54 1 6 -1 96 400.476 8 ↓

Analogs

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Popular Name: (2R)-4-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-2-methyl-4-oxo-2-phen (2R)-4-[[(6R)-6-tert-butyl-3-cya…

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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) 5.30 13.27 -53.38 1 5 -1 93 423.558 6 ↓

Analogs

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Popular Name: (2R)-4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-2-methyl-4-oxo-2-phen (2R)-4-[[(6S)-6-tert-butyl-3-cya…

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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) 5.30 13.27 -53.44 1 5 -1 93 423.558 6 ↓

Analogs

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Popular Name: (2S)-4-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-2-methyl-4-oxo-2-phen (2S)-4-[[(6R)-6-tert-butyl-3-cya…

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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) 5.30 13.27 -53.43 1 5 -1 93 423.558 6 ↓

Analogs

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Popular Name: (2S)-4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-2-methyl-4-oxo-2-phen (2S)-4-[[(6S)-6-tert-butyl-3-cya…

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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) 5.30 13.27 -53.33 1 5 -1 93 423.558 6 ↓

Analogs

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Popular Name: (2R)-4-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-4-oxo-2-phenyl-butano (2R)-4-[[(6R)-6-tert-butyl-3-cya…

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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) 5.14 12.18 -54.36 1 5 -1 93 409.531 6 ↓

Analogs

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Popular Name: (2R)-4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-4-oxo-2-phenyl-butano (2R)-4-[[(6S)-6-tert-butyl-3-cya…

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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) 5.14 12.18 -54.36 1 5 -1 93 409.531 6 ↓

Analogs

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Popular Name: (2S)-4-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-4-oxo-2-phenyl-butano (2S)-4-[[(6R)-6-tert-butyl-3-cya…

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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) 5.14 12.17 -54.37 1 5 -1 93 409.531 6 ↓

Analogs

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Popular Name: (2S)-4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-4-oxo-2-phenyl-butano (2S)-4-[[(6S)-6-tert-butyl-3-cya…

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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) 5.14 12.49 -51.45 1 5 -1 93 409.531 6 ↓

Analogs

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Popular Name: (2R)-4-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-2-methyl-4-oxo-2-phenyl-b (2R)-4-[[(6R)-3-cyano-6-methyl-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) 3.97 10.98 -55.68 1 5 -1 93 381.477 5 ↓

Analogs

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Popular Name: (2R)-4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-2-methyl-4-oxo-2-phenyl-b (2R)-4-[[(6S)-3-cyano-6-methyl-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) 3.97 10.98 -55.69 1 5 -1 93 381.477 5 ↓

Analogs

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Popular Name: (2S)-4-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-2-methyl-4-oxo-2-phenyl-b (2S)-4-[[(6R)-3-cyano-6-methyl-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) 3.97 10.98 -55.76 1 5 -1 93 381.477 5 ↓

Analogs

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Popular Name: (2S)-4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-2-methyl-4-oxo-2-phenyl-b (2S)-4-[[(6S)-3-cyano-6-methyl-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) 3.97 10.98 -55.75 1 5 -1 93 381.477 5 ↓

Analogs

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Popular Name: (2R)-4-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-4-oxo-2-phenyl-butanoic (2R)-4-[[(6R)-3-cyano-6-methyl-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) 3.82 10.75 -54.63 1 5 -1 93 367.45 5 ↓

Analogs

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Popular Name: (2R)-4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-4-oxo-2-phenyl-butanoic (2R)-4-[[(6S)-3-cyano-6-methyl-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) 3.82 10.75 -54.64 1 5 -1 93 367.45 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-4-oxo-2-phenyl-butanoic (2S)-4-[[(6R)-3-cyano-6-methyl-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) 3.82 10.75 -54.6 1 5 -1 93 367.45 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-4-oxo-2-phenyl-butanoic (2S)-4-[[(6S)-3-cyano-6-methyl-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) 3.82 10.74 -54.59 1 5 -1 93 367.45 5 ↓

Analogs

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Popular Name: (2R)-4-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-2-methyl-4-oxo-2 (2R)-4-[[(6S)-3-ethoxycarbonyl-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) 4.42 12.25 -59.81 1 6 -1 96 428.53 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-2-methyl-4-oxo-2 (2S)-4-[[(6S)-3-ethoxycarbonyl-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) 4.42 12.25 -59.75 1 6 -1 96 428.53 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-[[(6R)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-2-methyl-4-oxo-2 (2R)-4-[[(6R)-3-ethoxycarbonyl-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) 4.42 12.25 -61.15 1 6 -1 96 428.53 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[[(6R)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-2-methyl-4-oxo-2 (2S)-4-[[(6R)-3-ethoxycarbonyl-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) 4.42 12.25 -61.08 1 6 -1 96 428.53 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-4-oxo-2-phenyl-b (2R)-4-[[(6S)-3-ethoxycarbonyl-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) 4.27 12.02 -58.79 1 6 -1 96 414.503 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-4-oxo-2-phenyl-b (2S)-4-[[(6S)-3-ethoxycarbonyl-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) 4.27 12.02 -59.88 1 6 -1 96 414.503 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-[[(6R)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-4-oxo-2-phenyl-b (2R)-4-[[(6R)-3-ethoxycarbonyl-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) 4.27 12.03 -59.9 1 6 -1 96 414.503 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[[(6R)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-4-oxo-2-phenyl-b (2S)-4-[[(6R)-3-ethoxycarbonyl-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) 4.27 12.02 -58.77 1 6 -1 96 414.503 8 ↓

Parameters Provided:

ring.id = 18959
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 = 18959 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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