N-[4-[7-chloro-5-[3-(4-methylpiperazin-1-yl)propylamino]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methyl-phenyl]-2-methyl-benzamide

ID: ALA5180200

Chembl Id: CHEMBL5180200

PubChem CID: 167183380

Max Phase: Preclinical

Molecular Formula: C34H42ClN5O2

Molecular Weight: 588.20

Names and Identifiers

Canonical SMILES:  Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(NCCCN3CCN(C)CC3)c3cc(Cl)ccc32)c(C)c1

Standard InChI:  InChI=1S/C34H42ClN5O2/c1-24-8-4-5-9-28(24)33(41)37-27-12-13-29(25(2)22-27)34(42)40-17-6-10-31(30-23-26(35)11-14-32(30)40)36-15-7-16-39-20-18-38(3)19-21-39/h4-5,8-9,11-14,22-23,31,36H,6-7,10,15-21H2,1-3H3,(H,37,41)

Standard InChI Key:  UJCAELQBXPGPSA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5180200

   ---

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: 588.20

Molecular Weight (Monoisotopic): 587.3027

AlogP: 5.92

#Rotatable Bonds: 8

Polar Surface Area: 67.92

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.03

CX LogP: 5.60

CX LogD: 3.46

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.32

Np Likeness Score: -1.58

References

1. Zhang H, Yan W, Sun Y, Yuan H, Su L, Cao X, Wang P, Xu Z, Hu Y, Wang Z, Wang Y, Fu K, Sun Y, Chen Y, Cheng J, Guo D..  (2022)  Long Residence Time at the Vasopressin V₂ Receptor Translates into Superior Inhibitory Effects in Ex Vivo and In Vivo Models of Autosomal Dominant Polycystic Kidney Disease.,  65  (11.0): [PMID:35363466] [10.1021/acs.jmedchem.2c00011]

Source

Source(1):

• Scientific Literature