2-(2-Methoxy-4-(((1-phenyl-1H-benzo[d]imidazol-5-yl)amino)methyl)phenoxy)Ethanol

ID: ALA5082724

Chembl Id: CHEMBL5082724

PubChem CID: 162679329

Max Phase: Preclinical

Molecular Formula: C23H23N3O3

Molecular Weight: 389.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(CNc2ccc3c(c2)ncn3-c2ccccc2)ccc1OCCO

Standard InChI:  InChI=1S/C23H23N3O3/c1-28-23-13-17(7-10-22(23)29-12-11-27)15-24-18-8-9-21-20(14-18)25-16-26(21)19-5-3-2-4-6-19/h2-10,13-14,16,24,27H,11-12,15H2,1H3

Standard InChI Key:  FNNZOQPZURDRII-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5082724

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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: 389.46

Molecular Weight (Monoisotopic): 389.1739

AlogP: 4.02

#Rotatable Bonds: 8

Polar Surface Area: 68.54

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.34

CX LogP: 3.33

CX LogD: 3.30

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.48

Np Likeness Score: -1.15

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