ID: ALA5220475

Max Phase: Preclinical

Molecular Formula: C14H14N4O4

Molecular Weight: 302.29

Representations

Canonical SMILES:  O=C(O)CNC(=O)c1cnc(NCc2ccccc2)nc1O

Standard InChI:  InChI=1S/C14H14N4O4/c19-11(20)8-15-12(21)10-7-17-14(18-13(10)22)16-6-9-4-2-1-3-5-9/h1-5,7H,6,8H2,(H,15,21)(H,19,20)(H2,16,17,18,22)

Standard InChI Key:  NQMYTFWVTKAQJA-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: 302.29

Molecular Weight (Monoisotopic): 302.1015

AlogP: 0.61

#Rotatable Bonds: 6

Polar Surface Area: 124.44

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.67

CX Basic pKa: 1.89

CX LogP: 1.03

CX LogD: -2.09

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.62

Np Likeness Score: -1.26

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