4-(1H-indol-3-yl)-3H-imidazo[4,5-c]pyridin-2-amine

ID: ALA575945

Chembl Id: CHEMBL575945

PubChem CID: 46224842

Max Phase: Preclinical

Molecular Formula: C14H11N5

Molecular Weight: 249.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nc2ccnc(-c3c[nH]c4ccccc34)c2[nH]1

Standard InChI:  InChI=1S/C14H11N5/c15-14-18-11-5-6-16-12(13(11)19-14)9-7-17-10-4-2-1-3-8(9)10/h1-7,17H,(H3,15,18,19)

Standard InChI Key:  VDQPKRPHLSTBEH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA575945

   4-(1H-indol-3-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: 249.28

Molecular Weight (Monoisotopic): 249.1014

AlogP: 2.69

#Rotatable Bonds: 1

Polar Surface Area: 83.38

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.52

CX Basic pKa: 7.06

CX LogP: 2.03

CX LogD: 1.87

Aromatic Rings: 4

Heavy Atoms: 19

QED Weighted: 0.48

Np Likeness Score: 0.03

References

1. Ma Y, Nam S, Jove R, Yakushijin K, Horne DA..  (2010)  Synthesis and anticancer activities of ageladine A and structural analogs.,  20  (1): [PMID:19948404] [10.1016/j.bmcl.2009.11.036]

2. 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