UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)thiazol-2-amine 4-(3,5-dihydro-2H-1,4-benzoxazep…

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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) 1.79 3.13 -7.79 2 4 0 51 261.35 2 ↓
Mid Mid (pH 6-8) 1.79 3.86 -32.03 3 4 1 53 262.358 2 ↓
Mid Mid (pH 6-8) 1.79 5.2 -35.02 3 4 1 53 262.358 2 ↓

Analogs

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Popular Name: 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)thiazole-2-carboxylic 4-(3,5-dihydro-2H-1,4-benzoxazep…

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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 4.64 -49.97 0 5 -1 65 289.336 3 ↓
Mid Mid (pH 6-8) 1.48 6.73 -59.04 1 5 0 67 290.344 3 ↓

Analogs

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Popular Name: [4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)thiazol-2-yl]methanamine [4-(3,5-dihydro-2H-1,4-benzoxaze…

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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) 1.10 2.21 -46.66 3 4 1 53 276.385 3 ↓
Mid Mid (pH 6-8) 1.10 1.81 -8.18 2 4 0 51 275.377 3 ↓
Mid Mid (pH 6-8) 1.10 4.29 -98.12 4 4 2 54 277.393 3 ↓

Analogs

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Popular Name: 1-[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)thiazol-2-yl]-N-methyl-methanamine 1-[4-(3,5-dihydro-2H-1,4-benzoxa…

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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) 1.47 4.09 -41.2 2 4 1 42 290.412 4 ↓
Hi High (pH 8-9.5) 1.47 2.64 -7.75 1 4 0 37 289.404 4 ↓
Mid Mid (pH 6-8) 1.47 6.17 -92.96 3 4 2 43 291.42 4 ↓

Analogs

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Popular Name: N-[[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)thiazol-2-yl]methyl]ethanamine N-[[4-(3,5-dihydro-2H-1,4-benzox…

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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 4.95 -40.27 2 4 1 42 304.439 5 ↓
Hi High (pH 8-9.5) 1.85 3.57 -7.51 1 4 0 37 303.431 5 ↓
Mid Mid (pH 6-8) 1.85 7.03 -92.55 3 4 2 43 305.447 5 ↓

Parameters Provided:

ring.id = 333352
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 = 333352 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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