7-(3-methoxyphenyl)-5-(4-methoxyphenyl)-3H,4H,4aH,7H,7aH-pyrrolo[2,3-d]pyrimidin-4-one

ID: ALA5270052

Chembl Id: CHEMBL5270052

Max Phase: Preclinical

Molecular Formula: C20H19N3O3

Molecular Weight: 349.39

Names and Identifiers

Canonical SMILES:  COc1ccc(C2=CN(c3cccc(OC)c3)C3N=CNC(=O)C23)cc1

Standard InChI:  InChI=1S/C20H19N3O3/c1-25-15-8-6-13(7-9-15)17-11-23(14-4-3-5-16(10-14)26-2)19-18(17)20(24)22-12-21-19/h3-12,18-19H,1-2H3,(H,21,22,24)

Standard InChI Key:  PSAHWTNNGCHIFH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5270052

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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: 349.39

Molecular Weight (Monoisotopic): 349.1426

AlogP: 2.67

#Rotatable Bonds: 4

Polar Surface Area: 63.16

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.01

CX Basic pKa: 4.33

CX LogP: 2.60

CX LogD: 2.60

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.92

Np Likeness Score: -0.15

References

1. Wang Y, Qu C, Liu T, Wang C..  (2020)  PFKFB3 inhibitors as potential anticancer agents: Mechanisms of action, current developments, and structure-activity relationships.,  203  [PMID:32679452] [10.1016/j.ejmech.2020.112612]

Source

Source(1):

• Scientific Literature