UCSF
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Analogs

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Popular Name: 3-(4,5-dimethyl-1,2,4-triazol-3-yl)thiophen-2-amine 3-(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) -0.05 4.28 -20.7 1 4 0 55 194.263 1 ↓
Mid Mid (pH 6-8) 0.86 4.03 -10.95 2 4 0 57 194.263 1 ↓

Analogs

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Popular Name: 3-(4,5-dimethyl-1,2,4-triazol-3-yl)-4,5-dimethyl-thiophen-2-amine 3-(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) 0.86 5.42 -11.72 1 4 0 55 222.317 1 ↓
Mid Mid (pH 6-8) 1.46 5.22 -12.81 2 4 0 57 222.317 1 ↓

Analogs

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Popular Name: 3-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)thiophen-2-amine 3-(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) 0.32 5.1 -18.53 1 4 0 55 208.29 2 ↓
Mid Mid (pH 6-8) 1.23 4.8 -10.7 2 4 0 57 208.29 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-4,5-dimethyl-thiophen-2-amine 3-(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) 1.24 6.15 -12.27 1 4 0 55 236.344 2 ↓
Mid Mid (pH 6-8) 1.83 6.16 -12.22 2 4 0 57 236.344 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(5-methyl-4-propyl-1,2,4-triazol-3-yl)thiophen-2-amine 3-(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) 0.83 5.87 -18.04 1 4 0 55 222.317 3 ↓
Mid Mid (pH 6-8) 1.74 5.56 -10.29 2 4 0 57 222.317 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,5-dimethyl-3-(5-methyl-4-propyl-1,2,4-triazol-3-yl)thiophen-2-amine 4,5-dimethyl-3-(5-methyl-4-propy…

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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 6.87 -12.15 1 4 0 55 250.371 3 ↓
Mid Mid (pH 6-8) 2.33 6.9 -11.78 2 4 0 57 250.371 3 ↓

Analogs

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Popular Name: 3-(4-isopropyl-5-methyl-1,2,4-triazol-3-yl)thiophen-2-amine 3-(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) 0.69 5.22 -15.05 1 4 0 55 222.317 2 ↓
Mid Mid (pH 6-8) 1.60 5.07 -11.1 2 4 0 57 222.317 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-isopropyl-5-methyl-1,2,4-triazol-3-yl)-4,5-dimethyl-thiophen-2-amine 3-(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) 1.60 5.82 -13.84 1 4 0 55 250.371 2 ↓
Mid Mid (pH 6-8) 2.19 6.16 -11.98 2 4 0 57 250.371 2 ↓

Parameters Provided:

ring.id = 604245
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 = 604245 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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