UCSF
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Analogs

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Popular Name: (1S,2R)-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]cycloheptanecarbonitrile (1S,2R)-2-[(4-methyl-1,2,4-triaz…

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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) 1.18 7.31 -48.2 2 5 1 71 234.327 3 ↓
Mid Mid (pH 6-8) 1.18 6.41 -18.88 1 5 0 67 233.319 3 ↓

Analogs

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Popular Name: (1S,2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]cycloheptanecarbonitrile (1S,2S)-2-[(4-methyl-1,2,4-triaz…

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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) 1.18 7.55 -52.62 2 5 1 71 234.327 3 ↓
Mid Mid (pH 6-8) 1.18 6.76 -18.51 1 5 0 67 233.319 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]cycloheptanecarbonitrile (1R,2R)-2-[(4-methyl-1,2,4-triaz…

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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) 1.18 7.55 -49.15 2 5 1 71 234.327 3 ↓
Mid Mid (pH 6-8) 1.18 6.26 -13.61 1 5 0 67 233.319 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]cycloheptanecarbonitrile (1R,2S)-2-[(4-methyl-1,2,4-triaz…

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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) 1.18 7.31 -57.83 2 5 1 71 234.327 3 ↓
Mid Mid (pH 6-8) 1.18 6.45 -15.35 1 5 0 67 233.319 3 ↓

Analogs

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Popular Name: (1S,2R)-2-[[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]cycloheptanecarbonitrile (1S,2R)-2-[[(1S)-1-(4-methyl-1,2…

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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) 1.74 7.63 -46.82 2 5 1 71 248.354 3 ↓
Mid Mid (pH 6-8) 1.74 6.92 -13.6 1 5 0 67 247.346 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]cycloheptanecarbonitrile (1S,2R)-2-[[(1R)-1-(4-methyl-1,2…

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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) 1.74 7.72 -47.99 2 5 1 71 248.354 3 ↓
Mid Mid (pH 6-8) 1.74 6.88 -18.42 1 5 0 67 247.346 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]cycloheptanecarbonitrile (1S,2S)-2-[[(1S)-1-(4-methyl-1,2…

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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) 1.74 7.81 -47.79 2 5 1 71 248.354 3 ↓
Mid Mid (pH 6-8) 1.74 7.12 -17.23 1 5 0 67 247.346 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]cycloheptanecarbonitrile (1S,2S)-2-[[(1R)-1-(4-methyl-1,2…

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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) 1.74 7.61 -46.24 2 5 1 71 248.354 3 ↓
Mid Mid (pH 6-8) 1.74 7.15 -18.69 1 5 0 67 247.346 3 ↓

Parameters Provided:

ring.id = 156309
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 = 156309 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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