ID: ALA5289949

Max Phase: Preclinical

Molecular Formula: C15H12N4O3

Molecular Weight: 296.29

Representations

Canonical SMILES:  Cc1cccc(C2C(C#N)=C(N)Oc3[nH]c(=O)[nH]c(=O)c32)c1

Standard InChI:  InChI=1S/C15H12N4O3/c1-7-3-2-4-8(5-7)10-9(6-16)12(17)22-14-11(10)13(20)18-15(21)19-14/h2-5,10H,17H2,1H3,(H2,18,19,20,21)

Standard InChI Key:  RRFDUAGXUWPVRC-UHFFFAOYSA-N

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

Properties

Molecular Weight: 296.29

Molecular Weight (Monoisotopic): 296.0909

AlogP: 0.59

#Rotatable Bonds: 1

Polar Surface Area: 124.76

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.39

CX Basic pKa: 1.31

CX LogP: 1.01

CX LogD: 0.96

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.71

Np Likeness Score: -1.31

References

1. Elattar KM, El-Khateeb AY, Hamed SE..  (2022)  Insights into the recent progress in the medicinal chemistry of pyranopyrimidine analogs.,  13  (5.0): [PMID:35694689] [10.1039/d2md00076h]

Source

Source(1):

• Scientific Literature