UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [4-[(6-chloro-3-pyridyl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone [4-[(6-chloro-3-pyridyl)methyl]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) 2.85 7.23 -13.34 0 4 0 36 383.801 4 ↓
Lo Low (pH 4.5-6) 2.85 9.44 -60.38 1 4 1 38 384.809 4 ↓

Analogs

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Popular Name: [4-[(6-chloro-3-pyridyl)methyl]piperazin-1-yl]-(2,3-dichlorophenyl)methanone [4-[(6-chloro-3-pyridyl)methyl]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) 3.24 7.2 -12.82 0 4 0 36 384.694 3 ↓
Lo Low (pH 4.5-6) 3.24 9.46 -58.06 1 4 1 38 385.702 3 ↓

Analogs

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Popular Name: (2-hydroxy-5-methyl-phenyl)-[4-(3-pyridylmethyl)piperazin-1-yl]methanone (2-hydroxy-5-methyl-phenyl)-[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) 1.87 4.03 -12.93 1 5 0 57 311.385 3 ↓
Hi High (pH 8-9.5) 1.87 4.86 -55.98 0 5 -1 59 310.377 3 ↓
Lo Low (pH 4.5-6) 1.87 6.26 -51.88 2 5 1 58 312.393 3 ↓

Analogs

39548483
39548483

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Popular Name: (3-methyl-4-nitro-phenyl)-[4-(3-pyridylmethyl)piperazin-1-yl]methanone (3-methyl-4-nitro-phenyl)-[4-(3-…

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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) 1.29 7.15 -11.7 0 7 0 82 340.383 4 ↓
Lo Low (pH 4.5-6) 1.29 9.36 -56.96 1 7 1 83 341.391 4 ↓

Analogs

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Popular Name: N,N-dimethyl-2-[2-[4-(3-pyridylmethyl)piperazine-1-carbonyl]phenyl]sulfanyl-acetamide N,N-dimethyl-2-[2-[4-(3-pyridylm…

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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) 0.25 7.18 -20.98 0 6 0 57 398.532 6 ↓
Lo Low (pH 4.5-6) 0.25 9.4 -54.42 1 6 1 58 399.54 6 ↓

Analogs

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Popular Name: (3,5-dinitrophenyl)-[4-(3-pyridylmethyl)piperazin-1-yl]methanone (3,5-dinitrophenyl)-[4-(3-pyridy…

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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) 0.80 7.18 -11.32 0 10 0 128 371.353 5 ↓
Lo Low (pH 4.5-6) 0.80 9.39 -58.99 1 10 1 129 372.361 5 ↓

Analogs

6570840
6570840

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Popular Name: 1-(3-pyridinylmethyl)-4-(3,4,5-trimethoxybenzoyl)piperazine 1-(3-pyridinylmethyl)-4-(3,4,5-t…

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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) 0.59 4.9 -12.3 0 7 0 64 371.437 6 ↓

Analogs

6570840
6570840

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Popular Name: 1-(3,4-dimethoxybenzoyl)-4-(3-pyridinylmethyl)piperazine 1-(3,4-dimethoxybenzoyl)-4-(3-py…

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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) 0.60 5.03 -13.48 0 6 0 55 341.411 5 ↓

Analogs

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Popular Name: (2,3-difluorophenyl)-[4-(3-pyridylmethyl)piperazin-1-yl]methanone (2,3-difluorophenyl)-[4-(3-pyrid…

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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) 1.19 5.96 -15.34 0 4 0 36 317.339 3 ↓
Lo Low (pH 4.5-6) 1.19 8.16 -57.4 1 4 1 38 318.347 3 ↓

Parameters Provided:

ring.id = 33047
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 = 33047 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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