ID: ALA5276959

Max Phase: Preclinical

Molecular Formula: C19H12N4O4S2

Molecular Weight: 424.46

Representations

Canonical SMILES:  O=c1[nH]c2c(c(=O)[nH]1)C(c1cccs1)c1[nH]c(=S)n(-c3ccccc3)c(=O)c1O2

Standard InChI:  InChI=1S/C19H12N4O4S2/c24-15-12-11(10-7-4-8-29-10)13-14(27-16(12)22-18(26)21-15)17(25)23(19(28)20-13)9-5-2-1-3-6-9/h1-8,11H,(H,20,28)(H2,21,22,24,26)

Standard InChI Key:  MGJLWOCWCAWSTA-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: 424.46

Molecular Weight (Monoisotopic): 424.0300

AlogP: 2.62

#Rotatable Bonds: 2

Polar Surface Area: 112.74

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.29

CX Basic pKa:

CX LogP: 2.23

CX LogD: 2.18

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.38

Np Likeness Score: -1.20

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