ID: ALA5280676

Max Phase: Preclinical

Molecular Formula: C14H10N4O4

Molecular Weight: 298.26

Representations

Canonical SMILES:  N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2C1c1ccc(O)cc1

Standard InChI:  InChI=1S/C14H10N4O4/c15-5-8-9(6-1-3-7(19)4-2-6)10-12(20)17-14(21)18-13(10)22-11(8)16/h1-4,9,19H,16H2,(H2,17,18,20,21)

Standard InChI Key:  ZZNVDDZGPIFNDE-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: 298.26

Molecular Weight (Monoisotopic): 298.0702

AlogP: -0.01

#Rotatable Bonds: 1

Polar Surface Area: 144.99

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.35

CX Basic pKa: 1.31

CX LogP: 0.19

CX LogD: 0.14

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.58

Np Likeness Score: -0.77

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