2-Amino-9-phenyl-8-(p-tolyl)-1,9-dihydro-6H-purin-6-one

ID: ALA5289931

Chembl Id: CHEMBL5289931

Max Phase: Preclinical

Molecular Formula: C18H15N5O

Molecular Weight: 317.35

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2nc3c(=O)[nH]c(N)nc3n2-c2ccccc2)cc1

Standard InChI:  InChI=1S/C18H15N5O/c1-11-7-9-12(10-8-11)15-20-14-16(21-18(19)22-17(14)24)23(15)13-5-3-2-4-6-13/h2-10H,1H3,(H3,19,21,22,24)

Standard InChI Key:  CIWDOXNHAPZJSB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5289931

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 317.35

Molecular Weight (Monoisotopic): 317.1277

AlogP: 2.67

#Rotatable Bonds: 2

Polar Surface Area: 89.59

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.14

CX Basic pKa: ┄

CX LogP: 3.27

CX LogD: 3.27

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.59

Np Likeness Score: -1.00

References

1. Rojas S, Parravicini O, Vettorazzi M, Tosso R, Garro A, Gutiérrez L, Andújar S, Enriz R..  (2020)  Combined MD/QTAIM techniques to evaluate ligand-receptor interactions. Scope and limitations.,  208  [PMID:32949964] [10.1016/j.ejmech.2020.112792]

Source

Source(1):

• Scientific Literature