ID: ALA4206930

Max Phase: Preclinical

Molecular Formula: C21H24N4O3

Molecular Weight: 380.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(-c2noc(C(C)C)n2)cc(C)c1Oc1ccnc(C(=O)N(C)C)c1

Standard InChI:  InChI=1S/C21H24N4O3/c1-12(2)20-23-19(24-28-20)15-9-13(3)18(14(4)10-15)27-16-7-8-22-17(11-16)21(26)25(5)6/h7-12H,1-6H3

Standard InChI Key:  ULUBBWPIEFNZNN-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: 380.45

Molecular Weight (Monoisotopic): 380.1848

AlogP: 4.37

#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: 4.40

CX LogD: 4.40

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.65

Np Likeness Score: -1.37

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