N-(3,4-Dimethoxybenzyl)-1-phenyl-1H-benzimidazol-5-amine

ID: ALA5089806

Chembl Id: CHEMBL5089806

PubChem CID: 1349681

Max Phase: Preclinical

Molecular Formula: C22H21N3O2

Molecular Weight: 359.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CNc2ccc3c(c2)ncn3-c2ccccc2)cc1OC

Standard InChI:  InChI=1S/C22H21N3O2/c1-26-21-11-8-16(12-22(21)27-2)14-23-17-9-10-20-19(13-17)24-15-25(20)18-6-4-3-5-7-18/h3-13,15,23H,14H2,1-2H3

Standard InChI Key:  OOKFRASIHFMNAG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5089806

   N-(3,4-dimethoxybenzyl)-1-phenyl-1H-benzimidazol-5-amine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 359.43

Molecular Weight (Monoisotopic): 359.1634

AlogP: 4.65

#Rotatable Bonds: 6

Polar Surface Area: 48.31

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.34

CX LogP: 4.02

CX LogD: 3.99

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.54

Np Likeness Score: -1.31

References

1. Tian T, Zhang S, Luo B, Yin F, Lu W, Li Y, Huang K, Liu Q, Huang P, Garcia-Manero G, Wen S, Hu Y..  (2022)  Identification of the Benzoimidazole Compound as a Selective FLT3 Inhibitor by Cell-Based High-Throughput Screening of a Diversity Library.,  65  (4.0): [PMID:35148084] [10.1021/acs.jmedchem.1c02079]

Source

Source(1):

• Scientific Literature