2-(2,3,4-Trimethoxyphenyl)-N-(1H-benzimidazol-2-yl)-1H-benzimidazole-4-carboxamide

ID: ALA1766673

Chembl Id: CHEMBL1766673

PubChem CID: 54584930

Max Phase: Preclinical

Molecular Formula: C24H21N5O4

Molecular Weight: 443.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nc3c(C(=O)Nc4nc5ccccc5[nH]4)cccc3[nH]2)c(OC)c1OC

Standard InChI:  InChI=1S/C24H21N5O4/c1-31-18-12-11-14(20(32-2)21(18)33-3)22-25-17-10-6-7-13(19(17)28-22)23(30)29-24-26-15-8-4-5-9-16(15)27-24/h4-12H,1-3H3,(H,25,28)(H2,26,27,29,30)

Standard InChI Key:  VGRDCVDVSHXKQM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1766673

   N-(1H-benzimidazol-2-yl)-2-(2,3,4-trimethoxyphenyl)-1H-benzimidazole-4-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: 443.46

Molecular Weight (Monoisotopic): 443.1594

AlogP: 4.38

#Rotatable Bonds: 6

Polar Surface Area: 114.15

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.54

CX Basic pKa: 3.69

CX LogP: 3.87

CX LogD: 3.87

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.36

Np Likeness Score: -0.69

References

1. Xue F, Luo X, Ye C, Ye W, Wang Y..  (2011)  Inhibitory properties of 2-substituent-1H-benzimidazole-4-carboxamide derivatives against enteroviruses.,  19  (8): [PMID:21441033] [10.1016/j.bmc.2011.03.007]

Source

Source(1):

• Scientific Literature