SID7971918

ID: ALA1407656

Chembl Id: CHEMBL1407656

Cas Number: 865287-70-3

PubChem CID: 3532590

Max Phase: Preclinical

Molecular Formula: C14H11N3O3S

Molecular Weight: 301.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(C(=O)Nc2nnc(-c3cccs3)o2)c1

Standard InChI:  InChI=1S/C14H11N3O3S/c1-19-10-5-2-4-9(8-10)12(18)15-14-17-16-13(20-14)11-6-3-7-21-11/h2-8H,1H3,(H,15,17,18)

Standard InChI Key:  IGDDCFDXRSZXCN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1407656

   3-methoxy-N-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)benzamide

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: 301.33

Molecular Weight (Monoisotopic): 301.0521

AlogP: 3.06

#Rotatable Bonds: 4

Polar Surface Area: 77.25

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.08

CX Basic pKa:

CX LogP: 2.38

CX LogD: 2.37

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.80

Np Likeness Score: -2.45

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays