UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

45699447
45699447
35023443
35023443

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Popular Name: 2-(1,4-diazepan-1-yl)-1-(thiophen-2-yl)ethanone hydrochloride 2-(1,4-diazepan-1-yl)-1-(thiophe…

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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) 0.96 3.63 -40.9 2 3 1 37 225.337 3 ↓

Analogs

35023449
35023449

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Popular Name: 1-(5-bromo-2-thienyl)-2-(1,4-diazepan-1-yl)ethanone 1-(5-bromo-2-thienyl)-2-(1,4-dia…

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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 4.36 -40.5 2 3 1 37 304.233 3 ↓

Analogs

42775840
42775840
42775844
42775844
45700218
45700218
45700222
45700222

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Popular Name: (2S)-1-(5-chloro-2-thienyl)-2-(4-methyl-1,4-diazepan-1-yl)propan-1-one (2S)-1-(5-chloro-2-thienyl)-2-(4…

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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) 2.68 6.72 -35.71 1 3 1 25 287.836 3 ↓
Hi High (pH 8-9.5) 2.68 4.55 -4.94 0 3 0 24 286.828 3 ↓

Analogs

42775840
42775840
42775844
42775844
45700218
45700218
45700222
45700222

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(5-chloro-2-thienyl)-2-(4-methyl-1,4-diazepan-1-yl)propan-1-one (2R)-1-(5-chloro-2-thienyl)-2-(4…

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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) 2.68 7.18 -34.29 1 3 1 25 287.836 3 ↓
Hi High (pH 8-9.5) 2.68 4.78 -5.33 0 3 0 24 286.828 3 ↓

Analogs

42775746
42775746
45699865
45699865

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Popular Name: 1-(3-bromo-2-thienyl)-2-(4-methyl-1,4-diazepan-1-yl)ethanone 1-(3-bromo-2-thienyl)-2-(4-methy…

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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) 2.29 6.78 -36.08 1 3 1 25 318.26 3 ↓
Hi High (pH 8-9.5) 2.29 4.3 -8.77 0 3 0 24 317.252 3 ↓

Parameters Provided:

ring.id = 33017
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 = 33017 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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