1-(3-(dimethylamino)propyl)-N6-(pyridin-4-yl)-1H-benzo[d]imidazole-2,6-diamine

ID: ALA3298997

Chembl Id: CHEMBL3298997

PubChem CID: 90683367

Max Phase: Preclinical

Molecular Formula: C17H22N6

Molecular Weight: 310.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CCCn1c(N)nc2ccc(Nc3ccncc3)cc21

Standard InChI:  InChI=1S/C17H22N6/c1-22(2)10-3-11-23-16-12-14(4-5-15(16)21-17(23)18)20-13-6-8-19-9-7-13/h4-9,12H,3,10-11H2,1-2H3,(H2,18,21)(H,19,20)

Standard InChI Key:  VUMLWPLFGTYFBB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3298997

   3-[3-(dimethylamino)propyl]-N5-(4-pyridyl)benzimidazole-2,5-diamine

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: 310.41

Molecular Weight (Monoisotopic): 310.1906

AlogP: 2.71

#Rotatable Bonds: 6

Polar Surface Area: 72.00

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.69

CX LogP: 1.64

CX LogD: -1.95

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.73

Np Likeness Score: -1.55

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