ID: ALA5279475

Max Phase: Preclinical

Molecular Formula: C20H13N5O5S

Molecular Weight: 435.42

Representations

Canonical SMILES:  Nc1cc(-c2ccc([N+](=O)[O-])cc2)nc2c1C(c1cccs1)c1c([nH]c(=O)[nH]c1=O)O2

Standard InChI:  InChI=1S/C20H13N5O5S/c21-11-8-12(9-3-5-10(6-4-9)25(28)29)22-18-14(11)15(13-2-1-7-31-13)16-17(26)23-20(27)24-19(16)30-18/h1-8,15H,(H2,21,22)(H2,23,24,26,27)

Standard InChI Key:  BMULIHKKHQHUGJ-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: 435.42

Molecular Weight (Monoisotopic): 435.0637

AlogP: 2.96

#Rotatable Bonds: 3

Polar Surface Area: 157.00

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.41

CX Basic pKa: 4.81

CX LogP: 2.94

CX LogD: 2.90

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.29

Np Likeness Score: -1.19

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