4-((5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl)methoxy)-3-methoxybenzonitrile

ID: ALA4588672

Chembl Id: CHEMBL4588672

PubChem CID: 24247494

Max Phase: Preclinical

Molecular Formula: C17H12FN3O3

Molecular Weight: 325.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(C#N)ccc1OCc1nnc(-c2ccc(F)cc2)o1

Standard InChI:  InChI=1S/C17H12FN3O3/c1-22-15-8-11(9-19)2-7-14(15)23-10-16-20-21-17(24-16)12-3-5-13(18)6-4-12/h2-8H,10H2,1H3

Standard InChI Key:  ZGKWXFKPLDGQRV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4588672

   4-[[5-(4-Fluorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]-3-methoxybenzonitrile

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 325.30

Molecular Weight (Monoisotopic): 325.0863

AlogP: 3.33

#Rotatable Bonds: 5

Polar Surface Area: 81.17

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.46

CX LogD: 2.46

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.72

Np Likeness Score: -1.95

References

1. Lakshmithendral K, Saravanan K, Elancheran R, Archana K, Manikandan N, Arjun HA, Ramanathan M, Lokanath NK, Kabilan S..  (2019)  Design, synthesis and biological evaluation of 2-(phenoxymethyl)-5-phenyl-1,3,4-oxadiazole derivatives as anti-breast cancer agents.,  168  [PMID:30798049] [10.1016/j.ejmech.2019.02.033]

Source

Source(1):

• Scientific Literature