6-Methyl-2,4-diphenyl-5H-pyrrolo[3,4-d]pyrimidine-5,7(6H)-dione

ID: ALA4520524

Chembl Id: CHEMBL4520524

PubChem CID: 155542277

Max Phase: Preclinical

Molecular Formula: C19H13N3O2

Molecular Weight: 315.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1C(=O)c2nc(-c3ccccc3)nc(-c3ccccc3)c2C1=O

Standard InChI:  InChI=1S/C19H13N3O2/c1-22-18(23)14-15(12-8-4-2-5-9-12)20-17(21-16(14)19(22)24)13-10-6-3-7-11-13/h2-11H,1H3

Standard InChI Key:  VIHYQLNAVBSOKL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4520524

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 315.33

Molecular Weight (Monoisotopic): 315.1008

AlogP: 3.04

#Rotatable Bonds: 2

Polar Surface Area: 63.16

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.11

CX LogP: 3.61

CX LogD: 3.61

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.68

Np Likeness Score: -0.73

References

1. Köse M, Schiedel AC, Bauer AA, Poschenrieder H, Burbiel JC, Akkinepally RR, Stachel HD, Müller CE..  (2016)  Focused screening to identify new adenosine kinase inhibitors.,  24  (21): [PMID:27595538] [10.1016/j.bmc.2016.08.026]

Source

Source(1):

• Scientific Literature