2-Amino-9-phenyl-8-(3,4,5-trimethoxyphenyl)-1,9-dihydro-6H-purin-6-one

ID: ALA5291343

Chembl Id: CHEMBL5291343

Max Phase: Preclinical

Molecular Formula: C20H19N5O4

Molecular Weight: 393.40

Names and Identifiers

Canonical SMILES:  COc1cc(-c2nc3c(=O)[nH]c(N)nc3n2-c2ccccc2)cc(OC)c1OC

Standard InChI:  InChI=1S/C20H19N5O4/c1-27-13-9-11(10-14(28-2)16(13)29-3)17-22-15-18(23-20(21)24-19(15)26)25(17)12-7-5-4-6-8-12/h4-10H,1-3H3,(H3,21,23,24,26)

Standard InChI Key:  KQGBOKCYMITVAF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5291343

   ---

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: 393.40

Molecular Weight (Monoisotopic): 393.1437

AlogP: 2.38

#Rotatable Bonds: 5

Polar Surface Area: 117.28

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.14

CX Basic pKa: ┄

CX LogP: 2.29

CX LogD: 2.29

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.53

Np Likeness Score: -0.51

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