ID: ALA5274771

Max Phase: Preclinical

Molecular Formula: C14H9N5O5

Molecular Weight: 327.26

Representations

Canonical SMILES:  N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2C1c1ccccc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C14H9N5O5/c15-5-7-9(6-3-1-2-4-8(6)19(22)23)10-12(20)17-14(21)18-13(10)24-11(7)16/h1-4,9H,16H2,(H2,17,18,20,21)

Standard InChI Key:  LOXPSSOTSTVSDA-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: 327.26

Molecular Weight (Monoisotopic): 327.0604

AlogP: 0.19

#Rotatable Bonds: 2

Polar Surface Area: 167.90

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.38

CX Basic pKa: 1.30

CX LogP: 0.43

CX LogD: 0.39

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.52

Np Likeness Score: -1.38

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