ID: ALA3787059

Max Phase: Preclinical

Molecular Formula: C23H21ClN4O4

Molecular Weight: 452.90

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1

Standard InChI:  InChI=1S/C23H21ClN4O4/c1-2-3-8-18-25-20(24)19(22(29)30)28(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-26-23(31)32-27-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,29,30)(H,26,27,31)

Standard InChI Key:  GMFYOQSASLSEFN-UHFFFAOYSA-N

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

Properties

Molecular Weight: 452.90

Molecular Weight (Monoisotopic): 452.1251

AlogP: 4.64

#Rotatable Bonds: 8

Polar Surface Area: 114.01

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.43

CX Basic pKa: 2.02

CX LogP: 4.87

CX LogD: 0.96

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.40

Np Likeness Score: -1.01

References

1. Bao X, Zhu W, Zhang R, Wen C, Wang L, Yan Y, Tang H, Chen Z..  (2016)  Synthesis and evaluation of novel angiotensin II receptor 1 antagonists as anti-hypertension drugs.,  24  (9): [PMID:27004954] [10.1016/j.bmc.2016.03.028]

Source

Source(1):

• Scientific Literature