ID: ALA5218607

Max Phase: Preclinical

Molecular Formula: C13H11BrN4O6S

Molecular Weight: 431.22

Representations

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

Standard InChI:  InChI=1S/C13H11BrN4O6S/c14-7-1-3-8(4-2-7)25(23,24)18-13-16-5-9(12(22)17-13)11(21)15-6-10(19)20/h1-5H,6H2,(H,15,21)(H,19,20)(H2,16,17,18,22)

Standard InChI Key:  YZWDUFGHLUVWGM-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: 431.22

Molecular Weight (Monoisotopic): 429.9583

AlogP: 0.56

#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: 1.48

CX LogD: -2.57

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.52

Np Likeness Score: -1.57

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