2-(6-Amino-7H-purine-7-yl)-1-(1H-indole-3-yl)ethanone

ID: ALA485246

Chembl Id: CHEMBL485246

PubChem CID: 42604008

Max Phase: Preclinical

Molecular Formula: C15H12N6O

Molecular Weight: 292.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ncnc2ncn(CC(=O)c3c[nH]c4ccccc34)c12

Standard InChI:  InChI=1S/C15H12N6O/c16-14-13-15(19-7-18-14)20-8-21(13)6-12(22)10-5-17-11-4-2-1-3-9(10)11/h1-5,7-8,17H,6H2,(H2,16,18,19)

Standard InChI Key:  XGLISBDQVHVZBR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA485246

   2-(6-Amino-7H-purine-7-yl)-1-(1H-indole-3-yl)ethanone

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: 292.30

Molecular Weight (Monoisotopic): 292.1073

AlogP: 1.77

#Rotatable Bonds: 3

Polar Surface Area: 102.48

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.14

CX Basic pKa: 3.60

CX LogP: 0.98

CX LogD: 0.98

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.56

Np Likeness Score: -0.73

References

1. Peifer C, Bühler S, Hauser D, Kinkel K, Totzke F, Schächtele C, Laufer S..  (2009)  Design, synthesis and characterization of N9/N7-substituted 6-aminopurines as VEGF-R and EGF-R inhibitors.,  44  (4): [PMID:18524423] [10.1016/j.ejmech.2008.04.012]

Source

Source(1):

• Scientific Literature