4-(Thiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-amine

ID: ALA2153261

Chembl Id: CHEMBL2153261

PubChem CID: 16040152

Max Phase: Preclinical

Molecular Formula: C10H8N4S

Molecular Weight: 216.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nc2c(-c3cccs3)nccc2[nH]1

Standard InChI:  InChI=1S/C10H8N4S/c11-10-13-6-3-4-12-9(8(6)14-10)7-2-1-5-15-7/h1-5H,(H3,11,13,14)

Standard InChI Key:  MYOCPUSBKSPROQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2153261

   4-thiophen-2-yl-1H-imidazo[4,5-c]pyridin-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: 216.27

Molecular Weight (Monoisotopic): 216.0470

AlogP: 2.27

#Rotatable Bonds: 1

Polar Surface Area: 67.59

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.12

CX Basic pKa: 5.40

CX LogP: 1.71

CX LogD: 1.70

Aromatic Rings: 3

Heavy Atoms: 15

QED Weighted: 0.66

Np Likeness Score: -1.21

References

1. Shengule SR, Loa-Kum-Cheung WL, Parish CR, Blairvacq M, Meijer L, Nakao Y, Karuso P..  (2011)  A one-pot synthesis and biological activity of ageladine A and analogues.,  54  (7): [PMID:21413800] [10.1021/jm200039m]

Source

Source(1):

• Scientific Literature