ID: ALA5197767

Max Phase: Preclinical

Molecular Formula: C17H13N5O2

Molecular Weight: 319.32

Representations

Canonical SMILES:  C=CCn1cc(C#N)c2cc(NC(=O)c3cc(=O)[nH]cn3)ccc21

Standard InChI:  InChI=1S/C17H13N5O2/c1-2-5-22-9-11(8-18)13-6-12(3-4-15(13)22)21-17(24)14-7-16(23)20-10-19-14/h2-4,6-7,9-10H,1,5H2,(H,21,24)(H,19,20,23)

Standard InChI Key:  KHPTWYOLSQNVOZ-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: 319.32

Molecular Weight (Monoisotopic): 319.1069

AlogP: 2.03

#Rotatable Bonds: 4

Polar Surface Area: 103.57

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.36

CX Basic pKa:

CX LogP: 1.41

CX LogD: 1.37

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.72

Np Likeness Score: -1.83

References

1. Zhang B, Duan Y, Yang Y, Mao Q, Lin F, Gao J, Dai X, Zhang P, Li Q, Li J, Dai R, Wang S..  (2022)  Design, synthesis, and biological evaluation of N-(3-cyano-1H-indol-5/6-yl)-6-oxo-1,6-dihydropyrimidine-4-carboxamides and 5-(6-oxo-1,6-dihydropyrimidin-2-yl)-1H-indole-3-carbonitriles as novel xanthine oxidase inhibitors.,  227  [PMID:34688012] [10.1016/j.ejmech.2021.113928]

Source

Source(1):

• Scientific Literature