UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3S)-N-cyclohexyl-N-ethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (3S)-N-cyclohexyl-N-ethyl-1,2,3,…

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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) 3.11 7.49 -7.84 1 3 0 32 286.419 3 ↓

Analogs

37805506
37805506

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Popular Name: (3R)-N-cyclohexyl-N-ethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (3R)-N-cyclohexyl-N-ethyl-1,2,3,…

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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) 3.11 7.52 -6.48 1 3 0 32 286.419 3 ↓

Analogs

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Popular Name: (3S)-N-[(1S,2R,4R)-2,4-dimethylcyclohexyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (3S)-N-[(1S,2R,4R)-2,4-dimethylc…

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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 -7.03 2 3 0 41 286.419 2 ↓
Lo Low (pH 4.5-6) 2.73 8.37 -39.21 3 3 1 46 287.427 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1S,2R,4S)-2,4-dimethylcyclohexyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (3S)-N-[(1S,2R,4S)-2,4-dimethylc…

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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 6.21 -7.55 2 3 0 41 286.419 2 ↓
Lo Low (pH 4.5-6) 2.73 7.58 -39.08 3 3 1 46 287.427 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (3S)-N-[(1R,2R,4R)-2,4-dimethylc…

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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 6.61 -7.65 2 3 0 41 286.419 2 ↓
Lo Low (pH 4.5-6) 2.73 7.98 -39.38 3 3 1 46 287.427 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1R,2R,4S)-2,4-dimethylcyclohexyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (3S)-N-[(1R,2R,4S)-2,4-dimethylc…

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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 6.38 -7.66 2 3 0 41 286.419 2 ↓
Lo Low (pH 4.5-6) 2.73 7.74 -39.5 3 3 1 46 287.427 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1S,2R,4R)-2,4-dimethylcyclohexyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (3R)-N-[(1S,2R,4R)-2,4-dimethylc…

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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 -6.49 2 3 0 41 286.419 2 ↓
Lo Low (pH 4.5-6) 2.73 8.37 -39.24 3 3 1 46 287.427 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1S,2R,4S)-2,4-dimethylcyclohexyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (3R)-N-[(1S,2R,4S)-2,4-dimethylc…

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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 6.21 -7.07 2 3 0 41 286.419 2 ↓
Lo Low (pH 4.5-6) 2.73 7.58 -39.11 3 3 1 46 287.427 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (3R)-N-[(1R,2R,4R)-2,4-dimethylc…

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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 6.62 -7.15 2 3 0 41 286.419 2 ↓
Lo Low (pH 4.5-6) 2.73 7.98 -39.35 3 3 1 46 287.427 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1R,2R,4S)-2,4-dimethylcyclohexyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (3R)-N-[(1R,2R,4S)-2,4-dimethylc…

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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 6.38 -7.17 2 3 0 41 286.419 2 ↓
Lo Low (pH 4.5-6) 2.73 7.74 -39.54 3 3 1 46 287.427 2 ↓

Parameters Provided:

ring.id = 46326
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 = 46326 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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