4-(1-(benzo[d][1,3]dioxol-5-yl)-2-(pyridin-2-yl)-1H-imidazol-4-yl)benzamide

ID: ALA558665

Chembl Id: CHEMBL558665

PubChem CID: 23658332

Max Phase: Preclinical

Molecular Formula: C22H16N4O3

Molecular Weight: 384.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)c1ccc(-c2cn(-c3ccc4c(c3)OCO4)c(-c3ccccn3)n2)cc1

Standard InChI:  InChI=1S/C22H16N4O3/c23-21(27)15-6-4-14(5-7-15)18-12-26(22(25-18)17-3-1-2-10-24-17)16-8-9-19-20(11-16)29-13-28-19/h1-12H,13H2,(H2,23,27)

Standard InChI Key:  JIECZPMQFOMRBV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA558665

   4-[1-(1,3-Benzodioxol-5-yl)-2-pyridin-2-ylimidazol-4-yl]benzamide

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

Calculated Properties

Molecular Weight: 384.40

Molecular Weight (Monoisotopic): 384.1222

AlogP: 3.43

#Rotatable Bonds: 4

Polar Surface Area: 92.26

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.61

CX LogP: 3.44

CX LogD: 3.44

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.58

Np Likeness Score: -1.23

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]

Source

Source(1):

• Scientific Literature