2-Amino-8-(benzo[d][1,3]dioxol-5-yl)-9-phenyl-1,9-dihydro-6H-purin-6-one

ID: ALA5281935

Chembl Id: CHEMBL5281935

Max Phase: Preclinical

Molecular Formula: C18H13N5O3

Molecular Weight: 347.33

Names and Identifiers

Canonical SMILES:  Nc1nc2c(nc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)c(=O)[nH]1

Standard InChI:  InChI=1S/C18H13N5O3/c19-18-21-16-14(17(24)22-18)20-15(23(16)11-4-2-1-3-5-11)10-6-7-12-13(8-10)26-9-25-12/h1-8H,9H2,(H3,19,21,22,24)

Standard InChI Key:  UJYKZLBMYLXQMM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5281935

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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: 347.33

Molecular Weight (Monoisotopic): 347.1018

AlogP: 2.09

#Rotatable Bonds: 2

Polar Surface Area: 108.05

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.14

CX Basic pKa: ┄

CX LogP: 2.38

CX LogD: 2.38

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.57

Np Likeness Score: -0.68

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