ID: ALA4214736

Max Phase: Preclinical

Molecular Formula: C16H11F3N4O3

Molecular Weight: 364.28

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C16H11F3N4O3/c1-20-14(24)12-8-11(6-7-21-12)25-10-4-2-9(3-5-10)13-22-15(26-23-13)16(17,18)19/h2-8H,1H3,(H,20,24)

Standard InChI Key:  NHGFWYNSFVVIPH-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: 364.28

Molecular Weight (Monoisotopic): 364.0783

AlogP: 3.30

#Rotatable Bonds: 4

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: 3.04

CX LogD: 3.04

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.76

Np Likeness Score: -1.42

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