SID49648637

ID: ALA1874042

Chembl Id: CHEMBL1874042

PubChem CID: 24747864

Max Phase: Preclinical

Molecular Formula: C18H13Cl2N3O2

Molecular Weight: 374.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(c2nnc(-c3cccc(Cl)c3)o2)CC(c2ccc(Cl)cc2)=NO1

Standard InChI:  InChI=1S/C18H13Cl2N3O2/c1-18(10-15(23-25-18)11-5-7-13(19)8-6-11)17-22-21-16(24-17)12-3-2-4-14(20)9-12/h2-9H,10H2,1H3

Standard InChI Key:  YMNNHBULWAIQTK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1874042

   2-(3-chlorophenyl)-5-[3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-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: 374.23

Molecular Weight (Monoisotopic): 373.0385

AlogP: 5.08

#Rotatable Bonds: 3

Polar Surface Area: 60.51

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.40

CX LogP: 4.51

CX LogD: 4.51

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.64

Np Likeness Score: -0.84

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