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

ID: ALA5208751

PubChem CID: 168294720

Max Phase: Preclinical

Molecular Formula: C38H43N5O2

Molecular Weight: 601.80

Names and Identifiers

Canonical SMILES:  CCN1CCN(CCCN2CCCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccccc32)CC1

Standard InChI:  InChI=1S/C38H43N5O2/c1-2-40-26-28-41(29-27-40)22-10-23-42-24-11-25-43(36-17-9-8-16-35(36)42)38(45)31-18-20-32(21-19-31)39-37(44)34-15-7-6-14-33(34)30-12-4-3-5-13-30/h3-9,12-21H,2,10-11,22-29H2,1H3,(H,39,44)

Standard InChI Key:  GGOOYOFDSPJDBT-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5208751

   ---

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: 601.80

Molecular Weight (Monoisotopic): 601.3417

AlogP: 6.49

#Rotatable Bonds: 9

Polar Surface Area: 59.13

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.31

CX LogP: 5.95

CX LogD: 4.99

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.24

Np Likeness Score: -1.33

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