ID: ALA5219277

Max Phase: Preclinical

Molecular Formula: C19H16N4O6S

Molecular Weight: 428.43

Representations

Canonical SMILES:  O=C(O)CNC(=O)c1cnc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)nc1O

Standard InChI:  InChI=1S/C19H16N4O6S/c24-16(25)11-20-17(26)15-10-21-19(22-18(15)27)23-30(28,29)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-10H,11H2,(H,20,26)(H,24,25)(H2,21,22,23,27)

Standard InChI Key:  JRKHVZOOIDKIIK-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: 428.43

Molecular Weight (Monoisotopic): 428.0791

AlogP: 1.46

#Rotatable Bonds: 7

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: 2.36

CX LogD: -1.69

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.44

Np Likeness Score: -1.29

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