1-(5-Amino-pentyl)-4-benzoyl-3-(1H-indol-3-yl)-1,3,4,5-tetrahydro-benzo[e][1,4]diazepin-2-one

ID: ALA330352

PubChem CID: 11754909

Max Phase: Preclinical

Molecular Formula: C30H32N4O2

Molecular Weight: 480.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCCCCCN1C(=O)C(Cc2c[nH]c3ccccc23)N(C(=O)c2ccccc2)Cc2ccccc21

Standard InChI:  InChI=1S/C30H32N4O2/c31-17-9-2-10-18-33-27-16-8-5-13-23(27)21-34(29(35)22-11-3-1-4-12-22)28(30(33)36)19-24-20-32-26-15-7-6-14-25(24)26/h1,3-8,11-16,20,28,32H,2,9-10,17-19,21,31H2

Standard InChI Key:  MYNLGMHVEFJZHC-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA330352

   1-(5-aminopentyl)-4-benzoyl-3-(1H-indol-3-ylmethyl)-3,5-dihydro-1,4-benzodiazepin-2-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 480.61

Molecular Weight (Monoisotopic): 480.2525

AlogP: 4.90

#Rotatable Bonds: 8

Polar Surface Area: 82.43

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.79

CX Basic pKa: 10.21

CX LogP: 4.35

CX LogD: 1.74

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.35

Np Likeness Score: -0.36

References

1. Papageorgiou C, Borer X.  (1996)  A non-peptide ligand for the somatostatin receptor having a benzodiazepinone structure,  6  (3): [10.1016/0960-894X(96)00003-0]

2. Papageorgiou C, Borer X.  (1996)  A non-peptide ligand for the somatostatin receptor having a benzodiazepinone structure,  6  (3): [10.1016/0960-894X(96)00003-0]

3. Papageorgiou C, Borer X.  (1996)  A non-peptide ligand for the somatostatin receptor having a benzodiazepinone structure,  6  (3): [10.1016/0960-894X(96)00003-0]

Source

Source(1):

• Scientific Literature