ID: ALA560207

Max Phase: Preclinical

Molecular Formula: C23H16N4O2

Molecular Weight: 380.41

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C23H16N4O2/c1-15-3-2-4-19(25-15)23-26-20(17-7-5-16(12-24)6-8-17)13-27(23)18-9-10-21-22(11-18)29-14-28-21/h2-11,13H,14H2,1H3

Standard InChI Key:  SEQITLLMQWJYAN-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: 380.41

Molecular Weight (Monoisotopic): 380.1273

AlogP: 4.51

#Rotatable Bonds: 3

Polar Surface Area: 72.96

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.89

CX LogP: 4.57

CX LogD: 4.57

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.52

Np Likeness Score: -1.35

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