ID: ALA5275324

Max Phase: Preclinical

Molecular Formula: C16H14N4O5

Molecular Weight: 342.31

Representations

Canonical SMILES:  COc1ccc(C2C(C#N)=C(N)Oc3[nH]c(=O)[nH]c(=O)c32)cc1OC

Standard InChI:  InChI=1S/C16H14N4O5/c1-23-9-4-3-7(5-10(9)24-2)11-8(6-17)13(18)25-15-12(11)14(21)19-16(22)20-15/h3-5,11H,18H2,1-2H3,(H2,19,20,21,22)

Standard InChI Key:  QGXNUGHUBLXPPH-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: 342.31

Molecular Weight (Monoisotopic): 342.0964

AlogP: 0.30

#Rotatable Bonds: 3

Polar Surface Area: 143.22

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.39

CX Basic pKa: 1.31

CX LogP: 0.18

CX LogD: 0.14

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.73

Np Likeness Score: -0.86

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