ID: ALA551623

Max Phase: Preclinical

Molecular Formula: C23H18N4O3

Molecular Weight: 398.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc(-c2nc(-c3ccc(C(N)=O)cc3)cn2-c2ccc3c(c2)OCO3)n1

Standard InChI:  InChI=1S/C23H18N4O3/c1-14-3-2-4-18(25-14)23-26-19(15-5-7-16(8-6-15)22(24)28)12-27(23)17-9-10-20-21(11-17)30-13-29-20/h2-12H,13H2,1H3,(H2,24,28)

Standard InChI Key:  IVXWQGAVHUECAP-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: 398.42

Molecular Weight (Monoisotopic): 398.1379

AlogP: 3.74

#Rotatable Bonds: 4

Polar Surface Area: 92.26

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.89

CX LogP: 3.57

CX LogD: 3.57

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.57

Np Likeness Score: -1.17

References

1. Li X, Wang L, Long L, Xiao J, Hu Y, Li S..  (2009)  Synthesis and biological evaluation of 1,2,4-trisubstituted imidazoles and 1,3,5-trisubstituted pyrazoles as inhibitors of transforming growth factor beta type 1 receptor (ALK5).,  19  (16): [PMID:19616940] [10.1016/j.bmcl.2009.04.066]

2. Guo C, Zhang C, Li X, Li W, Xu Z, Bao L, Ding Y, Wang L, Li S..  (2013)  Synthesis and biological evaluation of 1,2,4-trisubstituted imidazoles as inhibitors of transforming growth factor-β type I receptor (ALK5).,  23  (21): [PMID:24055046] [10.1016/j.bmcl.2013.08.105]

Source

Source(1):

• Scientific Literature