ID: ALA3398419

Max Phase: Preclinical

Molecular Formula: C24H26ClN3O3

Molecular Weight: 439.94

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NC(CC(=O)O)c1ccc(C(C)(C)C)cc1

Standard InChI:  InChI=1S/C24H26ClN3O3/c1-15-21(22(25)28(27-15)18-8-6-5-7-9-18)23(31)26-19(14-20(29)30)16-10-12-17(13-11-16)24(2,3)4/h5-13,19H,14H2,1-4H3,(H,26,31)(H,29,30)

Standard InChI Key:  MZIXNJVVDALVHH-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: 439.94

Molecular Weight (Monoisotopic): 439.1663

AlogP: 5.08

#Rotatable Bonds: 6

Polar Surface Area: 84.22

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.17

CX Basic pKa: 1.27

CX LogP: 4.63

CX LogD: 1.57

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.56

Np Likeness Score: -1.39

References

1. Zhao D, Sun B, Ren J, Li F, Song S, Lv X, Hao C, Cheng M..  (2015)  Synthesis and biological evaluation of 3-phenyl-3-aryl carboxamido propanoic acid derivatives as small molecule inhibitors of retinoic acid 4-hydroxylase (CYP26A1).,  23  (6): [PMID:25684424] [10.1016/j.bmc.2014.11.036]

Source

Source(1):

• Scientific Literature