(4-hydroxy-2-((4-(trifluoromethyl)phenyl)sulfonamido)pyrimidine-5-carbonyl)glycine

ID: ALA5219872

Chembl Id: CHEMBL5219872

PubChem CID: 168299437

Max Phase: Preclinical

Molecular Formula: C14H11F3N4O6S

Molecular Weight: 420.33

Names and Identifiers

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

Standard InChI:  InChI=1S/C14H11F3N4O6S/c15-14(16,17)7-1-3-8(4-2-7)28(26,27)21-13-19-5-9(12(25)20-13)11(24)18-6-10(22)23/h1-5H,6H2,(H,18,24)(H,22,23)(H2,19,20,21,25)

Standard InChI Key:  SUENHWKSFWUJEQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5219872

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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

Calculated Properties

Molecular Weight: 420.33

Molecular Weight (Monoisotopic): 420.0351

AlogP: 0.82

#Rotatable Bonds: 6

Polar Surface Area: 158.58

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.33

CX Basic pKa: ┄

CX LogP: 1.59

CX LogD: -2.46

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.53

Np Likeness Score: -1.63

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