UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-isopropyl-2-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperazin-1-yl]acetamide N-isopropyl-2-[4-[[3-(trifluorom…

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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) 1.71 2.69 -11.51 1 6 0 53 333.358 6 ↓
Lo Low (pH 4.5-6) 1.71 5.04 -46.69 2 6 1 55 334.366 6 ↓

Analogs

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Popular Name: N-[(1R)-1-methylpropyl]-2-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperazin-1-yl]acetamide N-[(1R)-1-methylpropyl]-2-[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) 2.25 3.65 -11.37 1 6 0 53 347.385 7 ↓
Lo Low (pH 4.5-6) 2.25 6 -46.55 2 6 1 55 348.393 7 ↓

Analogs

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Popular Name: N-[(1S)-1-methylpropyl]-2-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperazin-1-yl]acetamide N-[(1S)-1-methylpropyl]-2-[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) 2.25 3.65 -11.36 1 6 0 53 347.385 7 ↓
Lo Low (pH 4.5-6) 2.25 6 -46.48 2 6 1 55 348.393 7 ↓

Analogs

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Popular Name: methyl methyl

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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) 0.97 5.03 -17.05 0 9 0 96 348.157 4 ↓
Lo Low (pH 4.5-6) 0.97 7.31 -66.23 1 9 1 98 349.165 4 ↓

Analogs

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Popular Name: methyl methyl

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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) 0.23 3.42 -11.13 0 9 0 96 269.261 4 ↓
Lo Low (pH 4.5-6) 0.23 5.65 -45.08 1 9 1 98 270.269 4 ↓

Analogs

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Popular Name: 4-[(4-chloropyrazol-1-yl)methyl]-N,N-dimethyl-piperazine-1-sulfonamide 4-[(4-chloropyrazol-1-yl)methyl]…

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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) 0.28 1.46 -11.73 0 7 0 62 307.807 4 ↓
Lo Low (pH 4.5-6) 0.28 3.73 -53.77 1 7 1 63 308.815 4 ↓

Analogs

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Popular Name: 4-[(4-bromopyrazol-1-yl)methyl]-N,N-dimethyl-piperazine-1-sulfonamide 4-[(4-bromopyrazol-1-yl)methyl]-…

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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) 0.41 1.57 -11.65 0 7 0 62 352.258 4 ↓
Lo Low (pH 4.5-6) 0.41 3.83 -53.84 1 7 1 63 353.266 4 ↓

Analogs

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Popular Name: 1-[(4-bromo-3-nitro-pyrazol-1-yl)methyl]-4-methylsulfonyl-piperazine 1-[(4-bromo-3-nitro-pyrazol-1-yl…

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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) 0.49 2.79 -19.52 0 9 0 104 368.213 4 ↓
Lo Low (pH 4.5-6) 0.49 5.07 -70.77 1 9 1 105 369.221 4 ↓

Analogs

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Popular Name: 1-[(4-chloropyrazol-1-yl)methyl]-4-methylsulfonyl-piperazine 1-[(4-chloropyrazol-1-yl)methyl]…

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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) 0.28 1.06 -13.27 0 6 0 58 278.765 3 ↓
Lo Low (pH 4.5-6) 0.28 3.34 -55.11 1 6 1 60 279.773 3 ↓

Analogs

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Popular Name: 1-[(4-bromopyrazol-1-yl)methyl]-4-methylsulfonyl-piperazine 1-[(4-bromopyrazol-1-yl)methyl]-…

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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) 0.41 1.17 -13.15 0 6 0 58 323.216 3 ↓
Lo Low (pH 4.5-6) 0.41 3.45 -55.14 1 6 1 60 324.224 3 ↓

Parameters Provided:

ring.id = 179931
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 = 179931 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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