UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]piperidin-4-amine 1-[[4-[(2-fluorophenyl)methoxy]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) 2.77 6.7 -44.59 3 3 1 40 315.412 5 ↓
Mid Mid (pH 6-8) 2.77 8.98 -111.32 4 3 2 41 316.42 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]piperidin-4-amine 1-[[4-[(4-fluorophenyl)methoxy]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) 2.82 6.61 -46.01 3 3 1 40 315.412 5 ↓
Mid Mid (pH 6-8) 2.82 8.89 -114.15 4 3 2 41 316.42 5 ↓

Analogs

785877
785877

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Popular Name: 1-[(4-benzyloxy-3-methoxy-phenyl)methyl]-N-isopropyl-piperidine-4-carboxamide 1-[(4-benzyloxy-3-methoxy-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) 3.54 0.54 -51.32 2 5 1 52 397.539 8 ↓

Analogs

4552824
4552824
4552825
4552825
4681473
4681473
4725495
4725495
795474
795474

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Popular Name: 1-[(4-benzyloxyphenyl)methyl]-N-(3-dimethylamino-2,2-dimethyl-propyl)-piperidine-4-carboxamide 1-[(4-benzyloxyphenyl)methyl]-N-…

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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) 4.46 1.83 -92.76 3 5 2 47 439.644 10 ↓

Analogs

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Popular Name: N-[(3R)-1-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-piperidyl]methanesulfonamide N-[(3R)-1-[[4-[(4-fluorophenyl)m…

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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) 3.11 7.52 -52.11 2 5 1 60 393.504 7 ↓
Hi High (pH 8-9.5) 3.11 5.28 -13.5 1 5 0 59 392.496 7 ↓

Analogs

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Popular Name: N-[(3S)-1-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-piperidyl]methanesulfonamide N-[(3S)-1-[[4-[(4-fluorophenyl)m…

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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) 3.11 7.57 -57.59 2 5 1 60 393.504 7 ↓
Hi High (pH 8-9.5) 3.11 5.36 -13.57 1 5 0 59 392.496 7 ↓

Analogs

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Popular Name: N-[(3R)-1-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-piperidyl]acetamide N-[(3R)-1-[[4-[(4-fluorophenyl)m…

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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) 3.09 9.93 -50.04 2 4 1 43 357.449 6 ↓
Hi High (pH 8-9.5) 3.09 7.71 -11.82 1 4 0 42 356.441 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-piperidyl]acetamide N-[(3S)-1-[[4-[(4-fluorophenyl)m…

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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) 3.09 9.93 -50.43 2 4 1 43 357.449 6 ↓
Hi High (pH 8-9.5) 3.09 7.72 -12.15 1 4 0 42 356.441 6 ↓

Parameters Provided:

ring.id = 12231
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 = 12231 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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