SID46500324

ID: ALA1880442

Chembl Id: CHEMBL1880442

PubChem CID: 23640906

Max Phase: Preclinical

Molecular Formula: C19H15Cl2N3O2

Molecular Weight: 388.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(c2nnc(Cc3ccccc3)o2)CC(c2c(Cl)cccc2Cl)=NO1

Standard InChI:  InChI=1S/C19H15Cl2N3O2/c1-19(11-15(24-26-19)17-13(20)8-5-9-14(17)21)18-23-22-16(25-18)10-12-6-3-2-4-7-12/h2-9H,10-11H2,1H3

Standard InChI Key:  ZXXSKBPIVDIOFK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1880442

   2-benzyl-5-[3-(2,6-dichlorophenyl)-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: 388.25

Molecular Weight (Monoisotopic): 387.0541

AlogP: 5.01

#Rotatable Bonds: 4

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: 1.49

CX LogP: 4.45

CX LogD: 4.45

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.63

Np Likeness Score: -0.61

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