7-(3-(dimethylamino)phenyl)-1-(3-(dimethylamino)propyl)-1H-benzo[d]imidazol-2-amine

ID: ALA3298998

Chembl Id: CHEMBL3298998

PubChem CID: 90683368

Max Phase: Preclinical

Molecular Formula: C20H27N5

Molecular Weight: 337.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CCCn1c(N)nc2cccc(-c3cccc(N(C)C)c3)c21

Standard InChI:  InChI=1S/C20H27N5/c1-23(2)12-7-13-25-19-17(10-6-11-18(19)22-20(25)21)15-8-5-9-16(14-15)24(3)4/h5-6,8-11,14H,7,12-13H2,1-4H3,(H2,21,22)

Standard InChI Key:  OHBLIEZSZVSECS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3298998

   7-[3-(Dimethylamino)phenyl]-1-[3-(dimethylamino)propyl]benzimidazol-2-amine

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: 337.47

Molecular Weight (Monoisotopic): 337.2266

AlogP: 3.30

#Rotatable Bonds: 6

Polar Surface Area: 50.32

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.67

CX LogP: 3.17

CX LogD: 0.56

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.75

Np Likeness Score: -0.96

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