UCSF
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Analogs

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Popular Name: 3-(4-aminophenyl)-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]propanamide 3-(4-aminophenyl)-N-[(4R)-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) 1.90 6.95 -9.18 3 3 0 55 300.427 4 ↓

Analogs

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Popular Name: 3-(4-aminophenyl)-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]propanamide 3-(4-aminophenyl)-N-[(4S)-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) 1.90 6.79 -9.31 3 3 0 55 300.427 4 ↓

Analogs

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Popular Name: (2S)-2-amino-3-phenyl-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]propanamide (2S)-2-amino-3-phenyl-N-[(4R)-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) 1.17 6.1 -8.15 3 3 0 55 300.427 4 ↓
Mid Mid (pH 6-8) 1.17 6.4 -43.22 4 3 1 57 301.435 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-3-phenyl-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]propanamide (2S)-2-amino-3-phenyl-N-[(4S)-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) 1.17 5.93 -7.93 3 3 0 55 300.427 4 ↓
Mid Mid (pH 6-8) 1.17 6.23 -44.47 4 3 1 57 301.435 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-3-phenyl-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]propanamide (2R)-2-amino-3-phenyl-N-[(4R)-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) 1.17 6.08 -8.68 3 3 0 55 300.427 4 ↓
Mid Mid (pH 6-8) 1.17 6.4 -43.51 4 3 1 57 301.435 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-3-phenyl-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]propanamide (2R)-2-amino-3-phenyl-N-[(4S)-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) 1.17 5.91 -8.99 3 3 0 55 300.427 4 ↓
Mid Mid (pH 6-8) 1.17 6.23 -44.48 4 3 1 57 301.435 4 ↓

Analogs

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Popular Name: (3R)-3-amino-3-phenyl-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]propanamide (3R)-3-amino-3-phenyl-N-[(4R)-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) -0.11 6.53 -42.13 4 3 1 57 301.435 4 ↓
Hi High (pH 8-9.5) -0.11 6.2 -8.02 3 3 0 55 300.427 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-amino-3-phenyl-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]propanamide (3S)-3-amino-3-phenyl-N-[(4R)-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) -0.11 6.53 -40.44 4 3 1 57 301.435 4 ↓
Hi High (pH 8-9.5) -0.11 6.17 -8.57 3 3 0 55 300.427 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-amino-3-phenyl-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]propanamide (3R)-3-amino-3-phenyl-N-[(4S)-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) -0.11 6.36 -42.46 4 3 1 57 301.435 4 ↓
Hi High (pH 8-9.5) -0.11 6.03 -7.87 3 3 0 55 300.427 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-amino-3-phenyl-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]propanamide (3S)-3-amino-3-phenyl-N-[(4S)-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) -0.11 6.36 -42.55 4 3 1 57 301.435 4 ↓
Hi High (pH 8-9.5) -0.11 6.01 -8.85 3 3 0 55 300.427 4 ↓

Parameters Provided:

ring.id = 210824
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 = 210824 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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