UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(4-pyridyl)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) 0.71 3.4 -54.21 3 4 1 53 270.356 3 ↓
Hi High (pH 8-9.5) 0.71 3.12 -6.76 2 4 0 51 269.348 3 ↓

Analogs

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Popular Name: (2S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(4-pyridyl)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) 0.71 3.37 -54.24 3 4 1 53 270.356 3 ↓
Hi High (pH 8-9.5) 0.71 3.11 -6.08 2 4 0 51 269.348 3 ↓

Analogs

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Popular Name: (1R,2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-pyridyl)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) 1.11 4.71 -45.46 3 4 1 53 284.383 3 ↓
Hi High (pH 8-9.5) 1.11 4.45 -5.25 2 4 0 51 283.375 3 ↓

Analogs

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Popular Name: (1R,2R)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-pyridyl)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) 1.11 4.5 -49.59 3 4 1 53 284.383 3 ↓
Hi High (pH 8-9.5) 1.11 4.29 -4.56 2 4 0 51 283.375 3 ↓

Analogs

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Popular Name: (1S,2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-pyridyl)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) 1.11 4.66 -51.28 3 4 1 53 284.383 3 ↓
Hi High (pH 8-9.5) 1.11 4.02 -6.11 2 4 0 51 283.375 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-pyridyl)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) 1.11 4.72 -45.45 3 4 1 53 284.383 3 ↓
Hi High (pH 8-9.5) 1.11 3.99 -4.98 2 4 0 51 283.375 3 ↓

Analogs

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Popular Name: 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)pyridin-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) 1.55 4.01 -7.04 2 4 0 51 255.321 2 ↓
Mid Mid (pH 6-8) 1.55 4.49 -34.11 3 4 1 53 256.329 2 ↓
Mid Mid (pH 6-8) 1.55 6.11 -41.65 3 4 1 53 256.329 2 ↓

Analogs

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Popular Name: 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N-methyl-pyridin-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) 1.92 5.39 -32.85 2 4 1 39 270.356 3 ↓
Mid Mid (pH 6-8) 1.92 4.91 -7.25 1 4 0 37 269.348 3 ↓
Mid Mid (pH 6-8) 1.92 7.02 -41.64 2 4 1 39 270.356 3 ↓

Analogs

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Popular Name: 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N-ethyl-pyridin-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) 2.30 6.19 -32.54 2 4 1 39 284.383 4 ↓
Mid Mid (pH 6-8) 2.30 7.82 -41.53 2 4 1 39 284.383 4 ↓
Mid Mid (pH 6-8) 2.30 5.72 -6.86 1 4 0 37 283.375 4 ↓

Analogs

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Popular Name: [4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-pyridyl]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) 1.30 3.92 -8.15 3 5 0 63 270.336 3 ↓
Mid Mid (pH 6-8) 1.30 6.01 -43.43 4 5 1 65 271.344 3 ↓

Parameters Provided:

ring.id = 288866
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 = 288866 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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