UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12022565
12022565

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Popular Name: (1R)-1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methyl-butan-1- (1R)-1-[4-[(1,3-dimethylpyrazol-…

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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) 2.43 0.1 -42.85 2 5 1 52 344.479 5 ↓

Analogs

12022559
12022559

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Popular Name: (1S)-1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methyl-butan-1- (1S)-1-[4-[(1,3-dimethylpyrazol-…

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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) 2.43 -0.4 -45.44 2 5 1 52 344.479 5 ↓

Analogs

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Popular Name: (2S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(1-methylpyrazol-4-yl)ethanamine (2S)-2-(3,5-dihydro-2H-1,4-benzo…

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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) 0.38 2.93 -52.13 3 5 1 58 273.36 3 ↓
Hi High (pH 8-9.5) 0.38 2.66 -6.99 2 5 0 56 272.352 3 ↓

Analogs

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Popular Name: (2R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(1-methylpyrazol-4-yl)ethanamine (2R)-2-(3,5-dihydro-2H-1,4-benzo…

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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) 0.38 2.74 -53.88 3 5 1 58 273.36 3 ↓
Hi High (pH 8-9.5) 0.38 2.52 -8.79 2 5 0 56 272.352 3 ↓

Analogs

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Popular Name: (1R,2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(1-methylpyrazol-4-yl)propan-2-amine (1R,2S)-1-(3,5-dihydro-2H-1,4-be…

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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) 0.78 2.77 -50.72 3 5 1 58 287.387 3 ↓
Hi High (pH 8-9.5) 0.78 2.51 -8.28 2 5 0 56 286.379 3 ↓

Analogs

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Popular Name: (1R,2R)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(1-methylpyrazol-4-yl)propan-2-amine (1R,2R)-1-(3,5-dihydro-2H-1,4-be…

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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) 0.78 3.18 -51.09 3 5 1 58 287.387 3 ↓
Hi High (pH 8-9.5) 0.78 3.44 -6.81 2 5 0 56 286.379 3 ↓

Analogs

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Popular Name: (1S,2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(1-methylpyrazol-4-yl)propan-2-amine (1S,2S)-1-(3,5-dihydro-2H-1,4-be…

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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) 0.78 3.32 -50.11 3 5 1 58 287.387 3 ↓
Hi High (pH 8-9.5) 0.78 3.56 -6.06 2 5 0 56 286.379 3 ↓

Analogs

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Popular Name: (1S,2R)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(1-methylpyrazol-4-yl)propan-2-amine (1S,2R)-1-(3,5-dihydro-2H-1,4-be…

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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) 0.78 3.39 -49.12 3 5 1 58 287.387 3 ↓
Hi High (pH 8-9.5) 0.78 3.08 -7.93 2 5 0 56 286.379 3 ↓

Analogs

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Popular Name: 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2,5-dimethyl-pyrazol-3-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) 1.22 4.12 -30.95 3 5 1 58 273.36 2 ↓
Mid Mid (pH 6-8) 1.22 3.99 -9.1 2 5 0 56 272.352 2 ↓
Mid Mid (pH 6-8) 1.22 6.2 -97.31 4 5 2 59 274.368 2 ↓

Analogs

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Popular Name: 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N,2,5-trimethyl-pyrazol-3-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) 1.59 4.92 -29.86 2 5 1 44 287.387 3 ↓
Hi High (pH 8-9.5) 1.59 4.79 -9.02 1 5 0 42 286.379 3 ↓
Lo Low (pH 4.5-6) 1.59 6.99 -95.65 3 5 2 45 288.395 3 ↓

Analogs

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Popular Name: [4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2,5-dimethyl-pyrazol-3-yl]hydrazine [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) 0.98 3.7 -8.38 3 6 0 68 287.367 3 ↓
Mid Mid (pH 6-8) 0.98 3.83 -29.7 4 6 1 70 288.375 3 ↓
Mid Mid (pH 6-8) 0.98 5.78 -40.43 4 6 1 70 288.375 3 ↓

Parameters Provided:

ring.id = 76127
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 = 76127 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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