SID17387370

ID: ALA1483333

Chembl Id: CHEMBL1483333

Cas Number: 607697-85-8

PubChem CID: 3399308

Max Phase: Preclinical

Molecular Formula: C18H14ClN3O3S2

Molecular Weight: 419.92

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1nnc(SCc2ccccc2Cl)s1)C1COc2ccccc2O1

Standard InChI:  InChI=1S/C18H14ClN3O3S2/c19-12-6-2-1-5-11(12)10-26-18-22-21-17(27-18)20-16(23)15-9-24-13-7-3-4-8-14(13)25-15/h1-8,15H,9-10H2,(H,20,21,23)

Standard InChI Key:  HDIWPUGGDFSBEL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1483333

   N-{5-[(2-chlorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide

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: 419.92

Molecular Weight (Monoisotopic): 419.0165

AlogP: 4.26

#Rotatable Bonds: 5

Polar Surface Area: 73.34

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.63

CX Basic pKa: ┄

CX LogP: 4.61

CX LogD: 3.88

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.49

Np Likeness Score: -2.03

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays