N-(5-(3-(dimethylamino)propoxy)-1-phenyl-1H-benzo[d]imidazol-2-yl)benzamide

ID: ALA3298995

Chembl Id: CHEMBL3298995

PubChem CID: 90683365

Max Phase: Preclinical

Molecular Formula: C25H26N4O2

Molecular Weight: 414.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CCCOc1ccc2c(c1)nc(NC(=O)c1ccccc1)n2-c1ccccc1

Standard InChI:  InChI=1S/C25H26N4O2/c1-28(2)16-9-17-31-21-14-15-23-22(18-21)26-25(29(23)20-12-7-4-8-13-20)27-24(30)19-10-5-3-6-11-19/h3-8,10-15,18H,9,16-17H2,1-2H3,(H,26,27,30)

Standard InChI Key:  KCTGSBHKBVMDMB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3298995

   N-[5-[3-(dimethylamino)propoxy]-1-phenyl-benzimidazol-2-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: 414.51

Molecular Weight (Monoisotopic): 414.2056

AlogP: 4.61

#Rotatable Bonds: 8

Polar Surface Area: 59.39

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.26

CX LogP: 4.84

CX LogD: 2.99

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.43

Np Likeness Score: -1.28

References

1. Ding K, Wang A, Boerneke MA, Dibrov SM, Hermann T..  (2014)  Aryl-substituted aminobenzimidazoles targeting the hepatitis C virus internal ribosome entry site.,  24  (14): [PMID:24856063] [10.1016/j.bmcl.2014.05.009]

Source

Source(1):

• Scientific Literature