UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]cyclopentanamine 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) 1.65 4.68 -40.45 3 3 1 45 194.302 3 ↓

Analogs

43231616
43231616
43231619
43231619
43231946
43231946
43231949
43231949
20075309
20075309

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Popular Name: (1S)-N-cyclopentyl-N-methyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine (1S)-N-cyclopentyl-N-methyl-1-(1…

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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) 0.51 2.25 -47.02 3 4 1 49 223.344 4 ↓
Lo Low (pH 4.5-6) 0.51 4.37 -125.84 4 4 2 50 224.352 4 ↓

Analogs

43231616
43231616
43231619
43231619
43231946
43231946
43231949
43231949
20075309
20075309

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-cyclopentyl-N-methyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine (1R)-N-cyclopentyl-N-methyl-1-(1…

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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) 0.51 2.56 -48.9 3 4 1 49 223.344 4 ↓
Lo Low (pH 4.5-6) 0.51 4.16 -122.56 4 4 2 50 224.352 4 ↓

Analogs

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Popular Name: (1S,2R)-2-[(1-methylpyrazol-4-yl)methylamino]cyclopentanecarbonitrile (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) 0.92 5.36 -46.17 2 4 1 58 205.285 3 ↓
Mid Mid (pH 6-8) 0.92 4.17 -10.67 1 4 0 54 204.277 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(1-methylpyrazol-4-yl)methylamino]cyclopentanecarbonitrile (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) 0.92 5.15 -51.99 2 4 1 58 205.285 3 ↓
Mid Mid (pH 6-8) 0.92 3.99 -10.98 1 4 0 54 204.277 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[(1-methylpyrazol-4-yl)methylamino]cyclopentanecarbonitrile (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) 0.92 5.2 -52.5 2 4 1 58 205.285 3 ↓
Mid Mid (pH 6-8) 0.92 3.98 -9 1 4 0 54 204.277 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[(1-methylpyrazol-4-yl)methylamino]cyclopentanecarbonitrile (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) 0.92 5.32 -46.98 2 4 1 58 205.285 3 ↓
Mid Mid (pH 6-8) 0.92 4.36 -11.16 1 4 0 54 204.277 3 ↓

Analogs

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Popular Name: N-[(1-tert-butylpyrazol-4-yl)methyl]cyclopentanamine 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) 2.46 7 -39.49 2 3 1 34 222.356 4 ↓

Analogs

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Popular Name: N-[(3-isopropyl-1-methyl-pyrazol-4-yl)methyl]cyclopentanamine 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) 2.55 6.82 -41.17 2 3 1 34 222.356 4 ↓

Analogs

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Popular Name: 2-[(5-chloro-1,3-dimethyl-pyrazol-4-yl)methyl-cyclopentyl-amino]acetic 2-[(5-chloro-1,3-dimethyl-pyrazo…

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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) 0.87 7.21 -28.63 1 5 0 62 285.775 5 ↓

Analogs

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Popular Name: (2S)-2-(cyclopentylamino)-2-(1-methylpyrazol-4-yl)ethanol (2S)-2-(cyclopentylamino)-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) 0.82 2.32 -37.6 3 4 1 55 210.301 4 ↓
Hi High (pH 8-9.5) 0.82 1.31 -7.09 2 4 0 50 209.293 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(cyclopentylamino)-2-(1-methylpyrazol-4-yl)ethanol (2R)-2-(cyclopentylamino)-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) 0.82 2.26 -37.91 3 4 1 55 210.301 4 ↓
Hi High (pH 8-9.5) 0.82 1.05 -6.89 2 4 0 50 209.293 4 ↓

Analogs

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Popular Name: 2-[(5-chloro-1,3-dimethyl-pyrazol-4-yl)methyl-cyclopentyl-amino]acetamide 2-[(5-chloro-1,3-dimethyl-pyrazo…

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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) 1.27 3.52 -32.89 3 5 1 65 285.799 5 ↓
Hi High (pH 8-9.5) 1.27 2.11 -11.06 2 5 0 64 284.791 5 ↓

Parameters Provided:

ring.id = 113679
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 = 113679 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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