1-(4-(dimethylamino)phenyl)-6-(3-(dimethylamino)propoxy)-1H-benzo[d]imidazol-2-ol

ID: ALA3299001

Chembl Id: CHEMBL3299001

PubChem CID: 90683371

Max Phase: Preclinical

Molecular Formula: C20H26N4O2

Molecular Weight: 354.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CCCOc1ccc2nc(O)n(-c3ccc(N(C)C)cc3)c2c1

Standard InChI:  InChI=1S/C20H26N4O2/c1-22(2)12-5-13-26-17-10-11-18-19(14-17)24(20(25)21-18)16-8-6-15(7-9-16)23(3)4/h6-11,14H,5,12-13H2,1-4H3,(H,21,25)

Standard InChI Key:  WQWBCYHHGIGHTP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3299001

   3-[4-(dimethylamino)phenyl]-5-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-one

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: 354.45

Molecular Weight (Monoisotopic): 354.2056

AlogP: 3.13

#Rotatable Bonds: 7

Polar Surface Area: 53.76

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.00

CX Basic pKa: 9.23

CX LogP: 3.55

CX LogD: 1.69

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.66

Np Likeness Score: -1.22

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