SID26731823

ID: ALA1878293

Chembl Id: CHEMBL1878293

PubChem CID: 16746028

Max Phase: Preclinical

Molecular Formula: C17H12ClN3O2

Molecular Weight: 325.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1ccc(C2=NOC(c3nnc(-c4ccccc4)o3)C2)cc1

Standard InChI:  InChI=1S/C17H12ClN3O2/c18-13-8-6-11(7-9-13)14-10-15(23-21-14)17-20-19-16(22-17)12-4-2-1-3-5-12/h1-9,15H,10H2

Standard InChI Key:  ZTJDMMHGSOLVOA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1878293

   2-[3-(4-Chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5-phenyl-1,3,4-oxadiazole

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

Calculated Properties

Molecular Weight: 325.76

Molecular Weight (Monoisotopic): 325.0618

AlogP: 4.26

#Rotatable Bonds: 3

Polar Surface Area: 60.51

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.73

CX LogP: 3.48

CX LogD: 3.48

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.72

Np Likeness Score: -1.33

References

1. PubChem BioAssay data set, 

2. Milinkevich KA, Yoo CL, Sparks TC, Lorsbach BA, Kurth MJ..  (2009)  Synthesis and biological activity of 2-(4,5-dihydroisoxazol-5-yl)-1,3,4-oxadiazoles.,  19  (19): [PMID:19700317] [10.1016/j.bmcl.2009.07.139]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays