4-(1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-(6-methylpyridin-2-yl)-1H-imidazol-4-yl)benzamide

ID: ALA562347

Chembl Id: CHEMBL562347

PubChem CID: 23658357

Max Phase: Preclinical

Molecular Formula: C24H20N4O3

Molecular Weight: 412.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(-c2nc(-c3ccc(C(N)=O)cc3)cn2-c2ccc3c(c2)OCCO3)n1

Standard InChI:  InChI=1S/C24H20N4O3/c1-15-3-2-4-19(26-15)24-27-20(16-5-7-17(8-6-16)23(25)29)14-28(24)18-9-10-21-22(13-18)31-12-11-30-21/h2-10,13-14H,11-12H2,1H3,(H2,25,29)

Standard InChI Key:  KZGNXQHWFYBBCK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA562347

   4-[1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-(6-methylpyridin-2-yl)imidazol-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: 412.45

Molecular Weight (Monoisotopic): 412.1535

AlogP: 3.78

#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: 1.89

CX LogP: 3.46

CX LogD: 3.46

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.55

Np Likeness Score: -1.30

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