SID49825414

ID: ALA1487024

Chembl Id: CHEMBL1487024

PubChem CID: 5733585

Max Phase: Preclinical

Molecular Formula: C23H22N2O6S2

Molecular Weight: 486.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cccc(C(=O)O)c3)C2=O)cc1OC

Standard InChI:  InChI=1S/C23H22N2O6S2/c1-30-17-9-8-14(11-18(17)31-2)12-19-21(27)25(23(32)33-19)10-4-7-20(26)24-16-6-3-5-15(13-16)22(28)29/h3,5-6,8-9,11-13H,4,7,10H2,1-2H3,(H,24,26)(H,28,29)/b19-12-

Standard InChI Key:  LALCDJCLSWCKCF-UNOMPAQXSA-N

Alternative Forms

1. Parent:

   

   ALA1487024

   3-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid

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: 486.57

Molecular Weight (Monoisotopic): 486.0919

AlogP: 4.02

#Rotatable Bonds: 9

Polar Surface Area: 105.17

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.92

CX Basic pKa: ┄

CX LogP: 3.74

CX LogD: 0.54

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.40

Np Likeness Score: -1.48

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays