SID26728221

ID: ALA1596184

Chembl Id: CHEMBL1596184

PubChem CID: 2816887

Max Phase: Preclinical

Molecular Formula: C18H18ClN3O2S3

Molecular Weight: 440.02

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1c(C(=O)c2ccc(Cl)cc2)sc2nsc(SCCN3CCOCC3)c12

Standard InChI:  InChI=1S/C18H18ClN3O2S3/c19-12-3-1-11(2-4-12)15(23)16-14(20)13-17(26-16)21-27-18(13)25-10-7-22-5-8-24-9-6-22/h1-4H,5-10,20H2

Standard InChI Key:  XZXZPHPYNWDAIN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1596184

   {4-Amino-3-[(2-morpholinoethyl)sulfanyl]thieno[2,3-c]isothiazol-5-yl}(4-chlorophenyl)methanone

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: 440.02

Molecular Weight (Monoisotopic): 439.0250

AlogP: 4.25

#Rotatable Bonds: 6

Polar Surface Area: 68.45

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.17

CX LogP: 4.54

CX LogD: 4.54

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.46

Np Likeness Score: -1.91

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays