UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]cyclopropanamine N-[2-(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) 1.76 4.93 -40.59 2 3 1 29 233.335 4 ↓

Analogs

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Popular Name: (2R)-2-(cyclopropylamino)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methyl-propanenitrile (2R)-2-(cyclopropylamino)-3-(3,5…

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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) 1.98 4.9 -9.96 1 4 0 48 271.364 4 ↓
Lo Low (pH 4.5-6) 1.98 7.11 -45.02 2 4 1 49 272.372 4 ↓
Lo Low (pH 4.5-6) 1.98 5.98 -42.47 2 4 1 53 272.372 4 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methyl-propanenitrile (2S)-2-(cyclopropylamino)-3-(3,5…

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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) 1.98 5.8 -6.22 1 4 0 48 271.364 4 ↓
Lo Low (pH 4.5-6) 1.98 7.45 -43.37 2 4 1 49 272.372 4 ↓
Lo Low (pH 4.5-6) 1.98 5.9 -42.29 2 4 1 53 272.372 4 ↓

Analogs

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Popular Name: (2R)-2-(cyclopropylamino)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methyl-propanamide (2R)-2-(cyclopropylamino)-3-(3,5…

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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) 0.93 2.72 -46.47 4 5 1 72 290.387 5 ↓
Hi High (pH 8-9.5) 0.93 2.71 -7.98 3 5 0 68 289.379 5 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methyl-propanamide (2S)-2-(cyclopropylamino)-3-(3,5…

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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) 0.93 2.54 -46.24 4 5 1 72 290.387 5 ↓
Hi High (pH 8-9.5) 0.93 2.89 -9 3 5 0 68 289.379 5 ↓

Analogs

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Popular Name: (2R)-2-(cyclopropylamino)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methyl-propanoic (2R)-2-(cyclopropylamino)-3-(3,5…

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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) -0.54 8.1 -67.22 3 5 1 70 291.371 5 ↓
Hi High (pH 8-9.5) -0.54 7.7 -36.37 2 5 0 66 290.363 5 ↓
Mid Mid (pH 6-8) -0.54 6.33 -33.3 2 5 0 69 290.363 5 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methyl-propanoic (2S)-2-(cyclopropylamino)-3-(3,5…

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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) -0.54 8.15 -68.83 3 5 1 70 291.371 5 ↓
Hi High (pH 8-9.5) -0.54 7.02 -32.45 2 5 0 66 290.363 5 ↓
Mid Mid (pH 6-8) -0.54 6.48 -35.06 2 5 0 69 290.363 5 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide (2S)-2-(cyclopropylamino)-3-(3,5…

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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 2.34 -38.43 4 5 1 72 276.36 5 ↓
Hi High (pH 8-9.5) 1.04 0.84 -8.74 3 5 0 68 275.352 5 ↓

Analogs

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Popular Name: N-[(2S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]cyclopropanamine N-[(2S)-2-(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) 2.09 7.7 -115.27 3 3 2 30 248.37 4 ↓
Mid Mid (pH 6-8) 2.09 5.98 -37.22 2 3 1 29 247.362 4 ↓

Analogs

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Popular Name: N-[(2R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]cyclopropanamine N-[(2R)-2-(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) 2.09 7.62 -114.72 3 3 2 30 248.37 4 ↓
Mid Mid (pH 6-8) 2.09 5.9 -37.37 2 3 1 29 247.362 4 ↓

Analogs

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Popular Name: N-[(2S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-methyl-butyl]cyclopropanamine N-[(2S)-2-(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) 2.87 7.36 -38.87 2 3 1 29 275.416 5 ↓
Lo Low (pH 4.5-6) 2.87 9 -115.54 3 3 2 30 276.424 5 ↓

Analogs

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Popular Name: N-[(2R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-methyl-butyl]cyclopropanamine N-[(2R)-2-(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) 2.87 7.16 -37.06 2 3 1 29 275.416 5 ↓
Lo Low (pH 4.5-6) 2.87 9.09 -114.62 3 3 2 30 276.424 5 ↓

Analogs

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Popular Name: N-[(2S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butyl]cyclopropanamine N-[(2S)-2-(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) 2.63 6.6 -37.26 2 3 1 29 261.389 5 ↓
Lo Low (pH 4.5-6) 2.63 8.09 -116.08 3 3 2 30 262.397 5 ↓

Analogs

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Popular Name: N-[(2R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butyl]cyclopropanamine N-[(2R)-2-(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) 2.63 6.61 -37.4 2 3 1 29 261.389 5 ↓
Lo Low (pH 4.5-6) 2.63 8.11 -116.23 3 3 2 30 262.397 5 ↓

Analogs

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Popular Name: (2R)-2-(cyclopropylamino)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methyl-propan-1-ol (2R)-2-(cyclopropylamino)-3-(3,5…

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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) 1.56 3.74 -32.4 3 4 1 49 277.388 5 ↓
Hi High (pH 8-9.5) 1.56 4.5 -4.63 2 4 0 45 276.38 5 ↓
Hi High (pH 8-9.5) 1.56 5.34 -31.45 3 4 1 46 277.388 5 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methyl-propan-1-ol (2S)-2-(cyclopropylamino)-3-(3,5…

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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) 1.56 3.77 -32 3 4 1 49 277.388 5 ↓
Hi High (pH 8-9.5) 1.56 3.08 -4.64 2 4 0 45 276.38 5 ↓
Hi High (pH 8-9.5) 1.56 4.91 -30.93 3 4 1 46 277.388 5 ↓

Parameters Provided:

ring.id = 333300
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 = 333300 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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