UCSF
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Analogs

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Popular Name: 1-(4,5-dimethyl-1,2,4-triazol-3-yl)cycloheptanamine 1-(4,5-dimethyl-1,2,4-triazol-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) 1.51 5.22 -45.01 3 4 1 58 209.317 1 ↓
Hi High (pH 8-9.5) 1.51 5.24 -10.17 2 4 0 57 208.309 1 ↓

Analogs

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Popular Name: 1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)cycloheptanamine 1-(4-ethyl-5-methyl-1,2,4-triazo…

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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) 1.89 5.96 -44.14 3 4 1 58 223.344 2 ↓
Hi High (pH 8-9.5) 1.89 5.37 -8.58 2 4 0 57 222.336 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5-methyl-4-propyl-1,2,4-triazol-3-yl)cycloheptanamine 1-(5-methyl-4-propyl-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) 2.39 6.7 -43.68 3 4 1 58 237.371 3 ↓
Hi High (pH 8-9.5) 2.39 6.12 -8.01 2 4 0 57 236.363 3 ↓

Analogs

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Popular Name: 1-(4-isopropyl-5-methyl-1,2,4-triazol-3-yl)cycloheptanamine 1-(4-isopropyl-5-methyl-1,2,4-tr…

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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) 2.25 5.98 -35.93 3 4 1 58 237.371 2 ↓
Hi High (pH 8-9.5) 2.25 5.76 -8.07 2 4 0 57 236.363 2 ↓

Parameters Provided:

ring.id = 604206
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 = 604206 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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