UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cycloheptanamine N-[(1,3,5-trimethylpyrazol-4-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) 2.73 7 -42.95 2 3 1 34 236.383 3 ↓

Analogs

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Popular Name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]cycloheptanamine N-[(3,5-dimethyl-1H-pyrazol-4-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) 2.66 5.57 -41.64 3 3 1 45 222.356 3 ↓

Analogs

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Popular Name: (1S,2R)-2-[(1-methylpyrazol-4-yl)methylamino]cycloheptanecarbonitrile (1S,2R)-2-[(1-methylpyrazol-4-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) 1.93 6.03 -46.7 2 4 1 58 233.339 3 ↓
Mid Mid (pH 6-8) 1.93 5.12 -11.61 1 4 0 54 232.331 3 ↓

Analogs

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Popular Name: (1S,2S)-2-[(1-methylpyrazol-4-yl)methylamino]cycloheptanecarbonitrile (1S,2S)-2-[(1-methylpyrazol-4-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) 1.93 6.27 -45.7 2 4 1 58 233.339 3 ↓
Mid Mid (pH 6-8) 1.93 5.48 -11.07 1 4 0 54 232.331 3 ↓

Analogs

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Popular Name: (1R,2R)-2-[(1-methylpyrazol-4-yl)methylamino]cycloheptanecarbonitrile (1R,2R)-2-[(1-methylpyrazol-4-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) 1.93 6.27 -44.69 2 4 1 58 233.339 3 ↓
Mid Mid (pH 6-8) 1.93 4.97 -8.62 1 4 0 54 232.331 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[(1-methylpyrazol-4-yl)methylamino]cycloheptanecarbonitrile (1R,2S)-2-[(1-methylpyrazol-4-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) 1.93 6.03 -49.38 2 4 1 58 233.339 3 ↓
Mid Mid (pH 6-8) 1.93 5.16 -10.05 1 4 0 54 232.331 3 ↓

Analogs

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Popular Name: N-[(1-tert-butylpyrazol-4-yl)methyl]cycloheptanamine N-[(1-tert-butylpyrazol-4-yl)met…

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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) 3.47 7.89 -40.1 2 3 1 34 250.41 4 ↓

Analogs

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Popular Name: N-[(3-isopropyl-1-methyl-pyrazol-4-yl)methyl]cycloheptanamine N-[(3-isopropyl-1-methyl-pyrazol…

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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) 3.56 7.71 -42.53 2 3 1 34 250.41 4 ↓

Analogs

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Popular Name: (2S)-2-(cycloheptylamino)-2-(1-methylpyrazol-4-yl)ethanol (2S)-2-(cycloheptylamino)-2-(1-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) 1.84 3.19 -38.63 3 4 1 55 238.355 4 ↓
Hi High (pH 8-9.5) 1.84 2.17 -6.87 2 4 0 50 237.347 4 ↓

Analogs

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Popular Name: (2R)-2-(cycloheptylamino)-2-(1-methylpyrazol-4-yl)ethanol (2R)-2-(cycloheptylamino)-2-(1-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) 1.84 3.21 -38.57 3 4 1 55 238.355 4 ↓
Hi High (pH 8-9.5) 1.84 2.04 -6.4 2 4 0 50 237.347 4 ↓

Parameters Provided:

ring.id = 23711
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 = 23711 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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