ID: ALA5219675

Max Phase: Preclinical

Molecular Formula: C13H12N4O6S

Molecular Weight: 352.33

Representations

Canonical SMILES:  O=C(O)CNC(=O)c1cnc(NS(=O)(=O)c2ccccc2)nc1O

Standard InChI:  InChI=1S/C13H12N4O6S/c18-10(19)7-14-11(20)9-6-15-13(16-12(9)21)17-24(22,23)8-4-2-1-3-5-8/h1-6H,7H2,(H,14,20)(H,18,19)(H2,15,16,17,21)

Standard InChI Key:  VQJTVIBCNSKMLN-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: 352.33

Molecular Weight (Monoisotopic): 352.0478

AlogP: -0.20

#Rotatable Bonds: 6

Polar Surface Area: 158.58

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.33

CX Basic pKa:

CX LogP: 0.71

CX LogD: -3.34

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.56

Np Likeness Score: -1.55

References

1. Zhi S, Cai J, Wang H, Tan C, Yang Z, Dai L, Zhang T, Wang H, Li D..  (2022)  Synthesis and biological evaluation of (4-hydroxy-2-(substitued sulfonamido)pyrimidine-5-carbonyl)glycines as oral erythropoietin secretagogues.,  76  [PMID:36174835] [10.1016/j.bmcl.2022.129007]

Source

Source(1):

• Scientific Literature