UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4-butoxyphenyl)-dimethyl-BLAHone (4-butoxyphenyl)-dimethyl-BLAHone

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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 10.77 -14.05 1 7 0 82 367.453 5 ↓
Mid Mid (pH 6-8) 3.91 11.06 -33.46 2 7 1 87 368.461 5 ↓

Analogs

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Popular Name: (4-butoxyphenyl)BLAHone (4-butoxyphenyl)BLAHone

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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) 3.08 9.88 -15.16 1 7 0 82 339.399 5 ↓
Mid Mid (pH 6-8) 3.25 10.13 -33.77 2 7 1 87 340.407 5 ↓

Analogs

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Popular Name: (4-butoxyphenyl)-dimethyl-BLAHone (4-butoxyphenyl)-dimethyl-BLAHone

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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 10.78 -14.11 1 7 0 82 367.453 5 ↓
Mid Mid (pH 6-8) 3.91 11.06 -33.09 2 7 1 87 368.461 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-butoxyphenyl)BLAHone (4-butoxyphenyl)BLAHone

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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) 3.08 9.87 -15.14 1 7 0 82 339.399 5 ↓
Mid Mid (pH 6-8) 3.25 10.13 -33.59 2 7 1 87 340.407 5 ↓

Analogs

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Popular Name: (4-butoxy-3-methoxy-phenyl)-dimethyl-BLAHone (4-butoxy-3-methoxy-phenyl)-dime…

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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) 3.32 10.67 -16.85 1 8 0 91 397.479 6 ↓
Mid Mid (pH 6-8) 3.50 10.96 -37.4 2 8 1 96 398.487 6 ↓

Analogs

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Popular Name: (4-butoxy-3-methoxy-phenyl)BLAHone (4-butoxy-3-methoxy-phenyl)BLAHone

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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) 2.67 9.76 -18.09 1 8 0 91 369.425 6 ↓
Mid Mid (pH 6-8) 2.84 10.04 -37.6 2 8 1 96 370.433 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-butoxy-3-methoxy-phenyl)-dimethyl-BLAHone (4-butoxy-3-methoxy-phenyl)-dime…

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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) 3.32 10.67 -17 1 8 0 91 397.479 6 ↓
Mid Mid (pH 6-8) 3.50 10.96 -36.97 2 8 1 96 398.487 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-butoxy-3-methoxy-phenyl)BLAHone (4-butoxy-3-methoxy-phenyl)BLAHone

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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) 2.67 9.76 -18.01 1 8 0 91 369.425 6 ↓
Mid Mid (pH 6-8) 2.84 10.04 -37.47 2 8 1 96 370.433 6 ↓

Analogs

11990350
11990350
12348921
12348921
12348929
12348929
38223085
38223085
38223086
38223086

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Popular Name: (9R)-9-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one (9R)-9-(3,4-dimethoxyphenyl)-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) 1.23 7.26 -18.49 1 8 0 91 327.344 3 ↓
Mid Mid (pH 6-8) 1.41 7.53 -37.87 2 8 1 96 328.352 3 ↓

Analogs

12348921
12348921
12348929
12348929
38223085
38223085
38223086
38223086
38223109
38223109

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Popular Name: (9S)-9-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one (9S)-9-(3,4-dimethoxyphenyl)-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) 1.23 7.26 -18.51 1 8 0 91 327.344 3 ↓
Mid Mid (pH 6-8) 1.41 7.53 -37.71 2 8 1 96 328.352 3 ↓

Analogs

14230757
14230757

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Popular Name: (9R)-9-(2,3-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one (9R)-9-(2,3-dimethoxyphenyl)-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) 1.40 7.41 -20.08 1 8 0 91 327.344 3 ↓

Analogs

14230754
14230754

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Popular Name: (9S)-9-(2,3-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one (9S)-9-(2,3-dimethoxyphenyl)-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) 1.40 7.31 -20.22 1 8 0 91 327.344 3 ↓

Parameters Provided:

ring.id = 3175
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 = 3175 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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