N-(4-(5-(3-(Pyrrolidin-1-yl)propyl)-2,3,4,5-tetrahydro-1H-benzo[b](1,4)diazepine-1-carbonyl)phenyl)(1,1'-biphenyl)-2-carboxamide

ID: ALA5181341

PubChem CID: 100915923

Max Phase: Preclinical

Molecular Formula: C36H38N4O2

Molecular Weight: 558.73

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(C(=O)N2CCCN(CCCN3CCCC3)c3ccccc32)cc1)c1ccccc1-c1ccccc1

Standard InChI:  InChI=1S/C36H38N4O2/c41-35(32-15-5-4-14-31(32)28-12-2-1-3-13-28)37-30-20-18-29(19-21-30)36(42)40-27-11-26-39(33-16-6-7-17-34(33)40)25-10-24-38-22-8-9-23-38/h1-7,12-21H,8-11,22-27H2,(H,37,41)

Standard InChI Key:  RFZQQHUSSHYZPS-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5181341

   2-phenyl-N-[4-[1-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl]phenyl]benzamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 558.73

Molecular Weight (Monoisotopic): 558.2995

AlogP: 6.95

#Rotatable Bonds: 8

Polar Surface Area: 55.89

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.42

CX LogP: 6.15

CX LogD: 4.14

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.25

Np Likeness Score: -1.31

References

1. Cao X, Wang P, Yuan H, Zhang H, He Y, Fu K, Fang Q, Liu H, Su L, Yin L, Xu P, Xie Y, Xiong X, Wang J, Zhu X, Guo D..  (2022)  Benzodiazepine Derivatives as Potent Vasopressin V₂ Receptor Antagonists for the Treatment of Autosomal Dominant Kidney Disease.,  65  (13.0): [PMID:35579344] [10.1021/acs.jmedchem.2c00567]

Source

Source(1):

• Scientific Literature