UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1R,3S)-N-(2-cyanoethyl)-N-(2-pyridylmethyl)-3-(trifluoromethyl)cyclohexanecarboxamide (1R,3S)-N-(2-cyanoethyl)-N-(2-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) 2.19 9.26 -13.38 0 4 0 57 339.361 6 ↓
Lo Low (pH 4.5-6) 2.19 9.78 -43.1 1 4 1 58 340.369 6 ↓

Analogs

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Popular Name: (1S,3S)-N-(2-cyanoethyl)-N-(2-pyridylmethyl)-3-(trifluoromethyl)cyclohexanecarboxamide (1S,3S)-N-(2-cyanoethyl)-N-(2-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) 2.19 8.95 -11.8 0 4 0 57 339.361 6 ↓
Lo Low (pH 4.5-6) 2.19 9.45 -43.13 1 4 1 58 340.369 6 ↓

Analogs

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Popular Name: (1R,3R)-N-(2-cyanoethyl)-N-(2-pyridylmethyl)-3-(trifluoromethyl)cyclohexanecarboxamide (1R,3R)-N-(2-cyanoethyl)-N-(2-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) 2.19 9.12 -11.94 0 4 0 57 339.361 6 ↓
Lo Low (pH 4.5-6) 2.19 9.62 -43.34 1 4 1 58 340.369 6 ↓

Analogs

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Popular Name: (1S,3R)-N-(2-cyanoethyl)-N-(2-pyridylmethyl)-3-(trifluoromethyl)cyclohexanecarboxamide (1S,3R)-N-(2-cyanoethyl)-N-(2-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) 2.19 9.08 -12.84 0 4 0 57 339.361 6 ↓
Lo Low (pH 4.5-6) 2.19 9.59 -43.31 1 4 1 58 340.369 6 ↓

Analogs

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Popular Name: 1-cyano-N-[(6-methyl-2-pyridyl)methyl]cyclohexanecarboxamide 1-cyano-N-[(6-methyl-2-pyridyl)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) 1.80 5.48 -10.12 1 4 0 66 257.337 3 ↓
Lo Low (pH 4.5-6) 1.80 5.85 -35.02 2 4 1 67 258.345 3 ↓

Analogs

36778328
36778328
19513642
19513642

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Popular Name: 1-amino-N-isopropyl-N-(2-pyridylmethyl)cyclohexanecarboxamide 1-amino-N-isopropyl-N-(2-pyridyl…

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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) 1.95 5.98 -45.74 3 4 1 61 276.404 4 ↓
Mid Mid (pH 6-8) 1.95 5.55 -5.8 2 4 0 59 275.396 4 ↓
Lo Low (pH 4.5-6) 1.95 6.31 -116.61 4 4 2 62 277.412 4 ↓

Analogs

4859339
4859339

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Popular Name: 4-amino-N-isopropyl-N-(2-pyridylmethyl)cyclohexanecarboxamide 4-amino-N-isopropyl-N-(2-pyridyl…

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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) 0.74 5.5 -55.53 3 4 1 61 276.404 4 ↓
Lo Low (pH 4.5-6) 0.74 6.2 -103.67 4 4 2 62 277.412 4 ↓

Analogs

36778328
36778328

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Popular Name: 1-amino-N-(2-methoxyethyl)-N-(2-pyridylmethyl)cyclohexanecarboxamide 1-amino-N-(2-methoxyethyl)-N-(2-…

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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) 1.26 4.54 -49.37 3 5 1 70 292.403 6 ↓
Mid Mid (pH 6-8) 1.26 4.39 -9.14 2 5 0 68 291.395 6 ↓
Lo Low (pH 4.5-6) 1.26 4.9 -85.69 4 5 2 71 293.411 6 ↓

Analogs

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Popular Name: 4-amino-N-(2-methoxyethyl)-N-(2-pyridylmethyl)cyclohexanecarboxamide 4-amino-N-(2-methoxyethyl)-N-(2-…

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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) 0.05 4.15 -57.67 3 5 1 70 292.403 6 ↓
Lo Low (pH 4.5-6) 0.05 4.99 -85.66 4 5 2 71 293.411 6 ↓

Analogs

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Popular Name: 4-butyl-N-methyl-N-[(1S)-1-(2-pyridyl)ethyl]cyclohexanecarboxamide 4-butyl-N-methyl-N-[(1S)-1-(2-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) 4.26 10.56 -7.41 0 3 0 33 302.462 6 ↓
Lo Low (pH 4.5-6) 4.26 10.6 -35.69 1 3 1 34 303.47 6 ↓

Analogs

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Popular Name: 4-butyl-N-methyl-N-[(1R)-1-(2-pyridyl)ethyl]cyclohexanecarboxamide 4-butyl-N-methyl-N-[(1R)-1-(2-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) 4.26 10.7 -7.22 0 3 0 33 302.462 6 ↓
Lo Low (pH 4.5-6) 4.26 10.93 -34.58 1 3 1 34 303.47 6 ↓

Parameters Provided:

ring.id = 429706
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 = 429706 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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