SID17401726

ID: ALA1313324

Chembl Id: CHEMBL1313324

PubChem CID: 2030972

Max Phase: Preclinical

Molecular Formula: C18H12N2O4S3

Molecular Weight: 416.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CCN1C(=O)/C(=C/c2ccc(-c3nc4ccccc4s3)o2)SC1=S

Standard InChI:  InChI=1S/C18H12N2O4S3/c21-15(22)7-8-20-17(23)14(27-18(20)25)9-10-5-6-12(24-10)16-19-11-3-1-2-4-13(11)26-16/h1-6,9H,7-8H2,(H,21,22)/b14-9-

Standard InChI Key:  LDIHFJPZWBYWJD-ZROIWOOFSA-N

Alternative Forms

1. Parent:

   

   ALA1313324

   3-[(5Z)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic 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: 416.51

Molecular Weight (Monoisotopic): 415.9959

AlogP: 4.23

#Rotatable Bonds: 5

Polar Surface Area: 83.64

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.34

CX Basic pKa: 0.92

CX LogP: 3.82

CX LogD: 0.89

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.49

Np Likeness Score: -2.20

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays