SID498887

ID: ALA1977741

Chembl Id: CHEMBL1977741

PubChem CID: 367746

Max Phase: Preclinical

Molecular Formula: C14H17N3O3S

Molecular Weight: 307.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccc(NC(=O)CCc2nnc(SC)o2)cc1

Standard InChI:  InChI=1S/C14H17N3O3S/c1-3-19-11-6-4-10(5-7-11)15-12(18)8-9-13-16-17-14(20-13)21-2/h4-7H,3,8-9H2,1-2H3,(H,15,18)

Standard InChI Key:  VFWXRRNAFNNHSF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1977741

   N-(4-ethoxyphenyl)-3-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)propanamide

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: 307.38

Molecular Weight (Monoisotopic): 307.0991

AlogP: 2.76

#Rotatable Bonds: 7

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:

CX Basic pKa:

CX LogP: 1.85

CX LogD: 1.85

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.79

Np Likeness Score: -2.20

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays