1-butyl-1H-benzo[d]imidazol-2-amine

ID: ALA1623904

Chembl Id: CHEMBL1623904

Cas Number: 91337-45-0

PubChem CID: 2772288

Max Phase: Preclinical

Molecular Formula: C11H15N3

Molecular Weight: 189.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCn1c(N)nc2ccccc21

Standard InChI:  InChI=1S/C11H15N3/c1-2-3-8-14-10-7-5-4-6-9(10)13-11(14)12/h4-7H,2-3,8H2,1H3,(H2,12,13)

Standard InChI Key:  BPFMGSARUNSBFM-UHFFFAOYSA-N

Alternative Forms

1. Alternative Forms:

   

   ALA1623904

   CID 9550888

2. Parent:

   

   ALA1623904

   1-butyl-1H-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: 189.26

Molecular Weight (Monoisotopic): 189.1266

AlogP: 2.42

#Rotatable Bonds: 3

Polar Surface Area: 43.84

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.67

CX LogP: 2.66

CX LogD: 2.24

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.81

Np Likeness Score: -1.29

References

1. Vlaovic D, Canadanovic-Brunet J, Balaz J, Juranic I, Djokovic D, Mackenzie K.  (1992)  Synthesis, AntiBacteriol, and Antifungal Activities of Some New Benzimidazoles,  56  (2): [10.1271/bbb.56.199]

2. Beesu M, Malladi SS, Fox LM, Jones CD, Dixit A, David SA..  (2014)  Human Toll-like receptor 8-selective agonistic activities in 1-alkyl-1H-benzimidazol-2-amines.,  57  (17): [PMID:25102141] [10.1021/jm500701q]

Source

Source(1):

• Scientific Literature