SID558753

ID: ALA1966669

Chembl Id: CHEMBL1966669

Cas Number: 24394-55-6

PubChem CID: 212513

Max Phase: Preclinical

Molecular Formula: C16H16ClNO2S

Molecular Weight: 285.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.NCCSC1(O)C(=O)c2ccccc2-c2ccccc21

Standard InChI:  InChI=1S/C16H15NO2S.ClH/c17-9-10-20-16(19)14-8-4-3-6-12(14)11-5-1-2-7-13(11)15(16)18;/h1-8,19H,9-10,17H2;1H

Standard InChI Key:  XSJHLDOFYLYXDB-UHFFFAOYSA-N

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: 285.37

Molecular Weight (Monoisotopic): 285.0823

AlogP: 2.39

#Rotatable Bonds: 3

Polar Surface Area: 63.32

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.18

CX Basic pKa: 9.15

CX LogP: 2.66

CX LogD: 0.92

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.85

Np Likeness Score: 0.30

References

1. PubChem BioAssay data set, 

2.  (2013)  Chemical agents for the prevention of inhibition or tumor metastasis, 

Source

Source(2):

• PubChem BioAssays
• Patent Bioactivity Data