ID: ALA4211300

Max Phase: Preclinical

Molecular Formula: C19H20N4O3

Molecular Weight: 352.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)c1nc(-c2ccc(Oc3ccnc(C(=O)N(C)C)c3)cc2)no1

Standard InChI:  InChI=1S/C19H20N4O3/c1-12(2)18-21-17(22-26-18)13-5-7-14(8-6-13)25-15-9-10-20-16(11-15)19(24)23(3)4/h5-12H,1-4H3

Standard InChI Key:  UZWQBOJXIQZVGG-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 352.39

Molecular Weight (Monoisotopic): 352.1535

AlogP: 3.75

#Rotatable Bonds: 5

Polar Surface Area: 81.35

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.98

CX LogP: 3.40

CX LogD: 3.40

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.70

Np Likeness Score: -1.60

References

1. Kim J, Shin JS, Ahn S, Han SB, Jung YS..  (2018)  3-Aryl-1,2,4-oxadiazole Derivatives Active Against Human Rhinovirus.,  9  (7): [PMID:30034598] [10.1021/acsmedchemlett.8b00134]

Source

Source(1):

• Scientific Literature