6,7-diphenyl-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one

ID: ALA4289883

Chembl Id: CHEMBL4289883

PubChem CID: 136205715

Max Phase: Preclinical

Molecular Formula: C18H13N3O

Molecular Weight: 287.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1[nH]cnc2c1cc(-c1ccccc1)n2-c1ccccc1

Standard InChI:  InChI=1S/C18H13N3O/c22-18-15-11-16(13-7-3-1-4-8-13)21(17(15)19-12-20-18)14-9-5-2-6-10-14/h1-12H,(H,19,20,22)

Standard InChI Key:  ZNXFLAWVQOAVTQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4289883

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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: 287.32

Molecular Weight (Monoisotopic): 287.1059

AlogP: 3.38

#Rotatable Bonds: 2

Polar Surface Area: 50.68

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.84

CX Basic pKa: 0.94

CX LogP: 3.34

CX LogD: 3.34

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.61

Np Likeness Score: -0.83

References

1. Pathania S, Rawal RK..  (2018)  Pyrrolopyrimidines: An update on recent advancements in their medicinal attributes.,  157  [PMID:30114661] [10.1016/j.ejmech.2018.08.023]

Source

Source(1):

• Scientific Literature