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

ID: ALA230194

Chembl Id: CHEMBL230194

PubChem CID: 44426073

Max Phase: Preclinical

Molecular Formula: C10H9N5

Molecular Weight: 199.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nc2c(-c3ccc[nH]3)nccc2[nH]1

Standard InChI:  InChI=1S/C10H9N5/c11-10-14-7-3-5-13-8(9(7)15-10)6-2-1-4-12-6/h1-5,12H,(H3,11,14,15)

Standard InChI Key:  BPADIXRUNSRDOT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA230194

   4-(1H-pyrrol-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: 199.22

Molecular Weight (Monoisotopic): 199.0858

AlogP: 1.54

#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: 11.09

CX Basic pKa: 5.65

CX LogP: 0.93

CX LogD: 0.92

Aromatic Rings: 3

Heavy Atoms: 15

QED Weighted: 0.56

Np Likeness Score: -0.40

References

1. Ando N, Terashima S..  (2007)  Synthesis and matrix metalloproteinase (MMP)-12 inhibitory activity of ageladine A and its analogs.,  17  (16): [PMID:17574851] [10.1016/j.bmcl.2007.06.005]

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