N-(4-(5-(3-(Piperidin-1-yl)propyl)-2,3,4,5-tetrahydro-1H-benzo-[b](1,4)-diazepine-1-carbonyl)phenyl)-(1,1'-biphenyl)-7-carboxamide

ID: ALA5192961

PubChem CID: 10674616

Max Phase: Preclinical

Molecular Formula: C37H40N4O2

Molecular Weight: 572.75

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(C(=O)N2CCCN(CCCN3CCCCC3)c3ccccc32)cc1)c1ccccc1-c1ccccc1

Standard InChI:  InChI=1S/C37H40N4O2/c42-36(33-16-6-5-15-32(33)29-13-3-1-4-14-29)38-31-21-19-30(20-22-31)37(43)41-28-12-27-40(34-17-7-8-18-35(34)41)26-11-25-39-23-9-2-10-24-39/h1,3-8,13-22H,2,9-12,23-28H2,(H,38,42)

Standard InChI Key:  FXXUCVMJXTWLKE-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5192961

   2-phenyl-N-[4-[1-(3-piperidin-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: 572.75

Molecular Weight (Monoisotopic): 572.3151

AlogP: 7.34

#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: 9.29

CX LogP: 6.59

CX LogD: 4.71

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.24

Np Likeness Score: -1.29

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