SID24785466

ID: ALA1323828

Chembl Id: CHEMBL1323828

PubChem CID: 2189900

Max Phase: Preclinical

Molecular Formula: C17H20N2O2S2

Molecular Weight: 348.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCCN1C(=O)/C(=C/c2ccc(N3CCCC3)cc2)SC1=S

Standard InChI:  InChI=1S/C17H20N2O2S2/c1-21-11-10-19-16(20)15(23-17(19)22)12-13-4-6-14(7-5-13)18-8-2-3-9-18/h4-7,12H,2-3,8-11H2,1H3/b15-12-

Standard InChI Key:  SQMPCYRUSGBSIS-QINSGFPZSA-N

Alternative Forms

1. Parent:

   

   ALA1323828

   3-(2-Methoxyethyl)-5-[4-(1-pyrrolidinyl)benzylidene]-2-thioxo-1,3-thiazolidin-4-one

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: 348.49

Molecular Weight (Monoisotopic): 348.0966

AlogP: 3.13

#Rotatable Bonds: 5

Polar Surface Area: 32.78

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.69

CX LogP: 3.43

CX LogD: 3.43

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.60

Np Likeness Score: -2.08

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays