UCSF
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Analogs

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Popular Name: 2-[2-(azepan-1-ylmethyl)thiazol-4-yl]ethanamine 2-[2-(azepan-1-ylmethyl)thiazol-…

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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) 1.04 4.78 -92.78 4 3 2 45 241.404 4 ↓
Mid Mid (pH 6-8) 1.04 2.84 -45.39 3 3 1 44 240.396 4 ↓

Analogs

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Popular Name: 2-(azepan-1-ylmethyl)-4-methyl-thiazole-5-carboxylic 2-(azepan-1-ylmethyl)-4-methyl-t…

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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) 1.85 6.36 -64.71 1 4 0 57 254.355 3 ↓
Mid Mid (pH 6-8) 1.85 4.05 -47.86 0 4 -1 56 253.347 3 ↓

Analogs

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Popular Name: 2-[2-(azepan-1-ylmethyl)thiazol-4-yl]acetic 2-[2-(azepan-1-ylmethyl)thiazol-…

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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) 1.48 6.43 -60.24 1 4 0 57 254.355 4 ↓
Mid Mid (pH 6-8) 1.48 4.48 -51.65 0 4 -1 56 253.347 4 ↓

Analogs

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Popular Name: 4-(chloromethyl)-2-[[(2R)-2-methylazepan-1-yl]methyl]thiazole 4-(chloromethyl)-2-[[(2R)-2-meth…

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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) 2.96 7.81 -31.97 1 2 1 17 259.826 3 ↓
Mid Mid (pH 6-8) 2.96 5.74 -4.08 0 2 0 16 258.818 3 ↓

Analogs

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Popular Name: 4-(chloromethyl)-2-[[(2S)-2-methylazepan-1-yl]methyl]thiazole 4-(chloromethyl)-2-[[(2S)-2-meth…

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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) 2.96 7.51 -33.09 1 2 1 17 259.826 3 ↓
Mid Mid (pH 6-8) 2.96 5.48 -4.91 0 2 0 16 258.818 3 ↓

Parameters Provided:

ring.id = 52030
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 = 52030 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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