UCSF
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Analogs

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Popular Name: (4R)-2-amino-4-(4-chlorophenyl)-1-(4-fluorophenyl)-5-oxo-6,7,8,9-tetrahydro-4H-pyrido[3,2-c]azepine- (4R)-2-amino-4-(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) 3.67 5.56 -48.19 5 6 1 101 427.887 3 ↓
Mid Mid (pH 6-8) 3.67 5.63 -13.85 4 6 0 99 426.879 3 ↓

Analogs

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Popular Name: (4S)-2-amino-4-(4-chlorophenyl)-1-(4-fluorophenyl)-5-oxo-6,7,8,9-tetrahydro-4H-pyrido[3,2-c]azepine- (4S)-2-amino-4-(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) 3.67 6.5 -44.04 5 6 1 101 427.887 3 ↓
Mid Mid (pH 6-8) 3.67 6.34 -10.69 4 6 0 99 426.879 3 ↓

Analogs

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Popular Name: (4R)-2-amino-1-(4-fluorophenyl)-4-(4-nitrophenyl)-5-oxo-6,7,8,9-tetrahydro-4H-pyrido[3,2-c]azepine-3 (4R)-2-amino-1-(4-fluorophenyl)-…

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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) 2.95 6.49 -51.7 5 9 1 147 438.439 4 ↓
Mid Mid (pH 6-8) 2.95 6.51 -13.91 4 9 0 145 437.431 4 ↓

Analogs

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Popular Name: (4S)-2-amino-1-(4-fluorophenyl)-4-(4-nitrophenyl)-5-oxo-6,7,8,9-tetrahydro-4H-pyrido[3,2-c]azepine-3 (4S)-2-amino-1-(4-fluorophenyl)-…

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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) 2.95 6.69 -54.1 5 9 1 147 438.439 4 ↓
Mid Mid (pH 6-8) 2.95 6.53 -14.89 4 9 0 145 437.431 4 ↓

Analogs

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Popular Name: (4S)-2-amino-1-(4-fluorophenyl)-8,8-dimethyl-5-oxo-4-phenyl-4,6,7,9-tetrahydropyrido[3,2-c]azepine-3 (4S)-2-amino-1-(4-fluorophenyl)-…

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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) 3.88 6.73 -39.26 5 6 1 101 421.496 3 ↓
Mid Mid (pH 6-8) 3.88 6.71 -9.67 4 6 0 99 420.488 3 ↓

Analogs

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Popular Name: (4R)-2-amino-1-(4-fluorophenyl)-8,8-dimethyl-5-oxo-4-phenyl-4,6,7,9-tetrahydropyrido[3,2-c]azepine-3 (4R)-2-amino-1-(4-fluorophenyl)-…

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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) 3.88 5.89 -45.06 5 6 1 101 421.496 3 ↓
Mid Mid (pH 6-8) 3.88 5.96 -13.24 4 6 0 99 420.488 3 ↓

Analogs

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Popular Name: (4S)-2-amino-1-(4-fluorophenyl)-8,8-dimethyl-4-(4-nitrophenyl)-5-oxo-4,6,7,9-tetrahydropyrido[3,2-c] (4S)-2-amino-1-(4-fluorophenyl)-…

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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) 3.84 7.44 -51.05 5 9 1 147 466.493 4 ↓
Mid Mid (pH 6-8) 3.84 7.43 -13.23 4 9 0 145 465.485 4 ↓

Analogs

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Popular Name: (4R)-2-amino-1-(4-fluorophenyl)-8,8-dimethyl-4-(4-nitrophenyl)-5-oxo-4,6,7,9-tetrahydropyrido[3,2-c] (4R)-2-amino-1-(4-fluorophenyl)-…

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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) 3.84 6.6 -53.19 5 9 1 147 466.493 4 ↓
Mid Mid (pH 6-8) 3.84 6.67 -14.19 4 9 0 145 465.485 4 ↓

Parameters Provided:

ring.id = 197928
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 = 197928 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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