2-(2-(4-chlorophenyl)-1H-imidazol-5-yl)-N,1-bis(2-methoxyethyl)-1H-benzo[d]imidazole-5-carboxamide

ID: ALA3628628

Chembl Id: CHEMBL3628628

PubChem CID: 53475688

Max Phase: Preclinical

Molecular Formula: C23H24ClN5O3

Molecular Weight: 453.93

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCCNC(=O)c1ccc2c(c1)nc(-c1cnc(-c3ccc(Cl)cc3)[nH]1)n2CCOC

Standard InChI:  InChI=1S/C23H24ClN5O3/c1-31-11-9-25-23(30)16-5-8-20-18(13-16)28-22(29(20)10-12-32-2)19-14-26-21(27-19)15-3-6-17(24)7-4-15/h3-8,13-14H,9-12H2,1-2H3,(H,25,30)(H,26,27)

Standard InChI Key:  GALXSGLZQVWBNV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3628628

   2-(2-(4-Chlorophenyl)-1h-Imidazol-5-Yl)-N,1-Bis(2-Methoxyethyl)-1h-Benzo[d]imidazole-5-Carboxamide

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: 453.93

Molecular Weight (Monoisotopic): 453.1568

AlogP: 3.77

#Rotatable Bonds: 9

Polar Surface Area: 94.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.98

CX Basic pKa: 5.12

CX LogP: 2.92

CX LogD: 2.92

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.38

Np Likeness Score: -1.63

References

1. Charnley AK, Convery MA, Lakdawala Shah A, Jones E, Hardwicke P, Bridges A, Ouellette M, Totoritis R, Schwartz B, King BW, Wisnoski DD, Kang J, Eidam PM, Votta BJ, Gough PJ, Marquis RW, Bertin J, Casillas L..  (2015)  Crystal structures of human RIP2 kinase catalytic domain complexed with ATP-competitive inhibitors: Foundations for understanding inhibitor selectivity.,  23  (21): [PMID:26455654] [10.1016/j.bmc.2015.09.038]

Source

Source(1):

• Scientific Literature