SID26731953

ID: ALA1330647

Chembl Id: CHEMBL1330647

PubChem CID: 16746152

Max Phase: Preclinical

Molecular Formula: C17H13ClN4O2

Molecular Weight: 340.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(c2nnc(-c3ccc(Cl)cc3)o2)CC(c2ccncc2)=NO1

Standard InChI:  InChI=1S/C17H13ClN4O2/c1-17(10-14(22-24-17)11-6-8-19-9-7-11)16-21-20-15(23-16)12-2-4-13(18)5-3-12/h2-9H,10H2,1H3

Standard InChI Key:  SRCVTYGMOHBCER-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1330647

   2-(4-chlorophenyl)-5-(5-methyl-3-pyridin-4-yl-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: 340.77

Molecular Weight (Monoisotopic): 340.0727

AlogP: 3.82

#Rotatable Bonds: 3

Polar Surface Area: 73.40

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.86

CX LogP: 2.69

CX LogD: 2.69

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.72

Np Likeness Score: -0.80

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