ID: ALA4206906

Max Phase: Preclinical

Molecular Formula: C18H16N4O3

Molecular Weight: 336.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)c1cc(Oc2ccc(-c3noc(C4CC4)n3)cc2)ccn1

Standard InChI:  InChI=1S/C18H16N4O3/c1-19-17(23)15-10-14(8-9-20-15)24-13-6-4-11(5-7-13)16-21-18(25-22-16)12-2-3-12/h4-10,12H,2-3H2,1H3,(H,19,23)

Standard InChI Key:  SLLKJZPJXJSDBY-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: 336.35

Molecular Weight (Monoisotopic): 336.1222

AlogP: 3.16

#Rotatable Bonds: 5

Polar Surface Area: 90.14

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 14.00

CX Basic pKa: 3.02

CX LogP: 2.69

CX LogD: 2.69

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.77

Np Likeness Score: -1.51

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