4-oxo-4-{5-[(thiophen-2-ylmethyl)-sulfamoyl]-2,3-dihydro-indol-1-yl}-butyric acid

ID: ALA242363

Chembl Id: CHEMBL242363

PubChem CID: 3242012

Max Phase: Preclinical

Molecular Formula: C17H18N2O5S2

Molecular Weight: 394.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)NCc3cccs3)ccc21

Standard InChI:  InChI=1S/C17H18N2O5S2/c20-16(5-6-17(21)22)19-8-7-12-10-14(3-4-15(12)19)26(23,24)18-11-13-2-1-9-25-13/h1-4,9-10,18H,5-8,11H2,(H,21,22)

Standard InChI Key:  FTQZYPFOMZJSSE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA242363

   4-oxo-4-(5-{[(thien-2-ylmethyl)amino]sulfonyl}-2,3-dihydro-1H-indol-1-yl)butanoic 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: 394.47

Molecular Weight (Monoisotopic): 394.0657

AlogP: 1.98

#Rotatable Bonds: 7

Polar Surface Area: 103.78

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.45

CX Basic pKa: ┄

CX LogP: 1.41

CX LogD: -1.98

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.75

Np Likeness Score: -2.14

References

1. Vidal D, Blobel J, Pérez Y, Thormann M, Pons M..  (2007)  Structure-based discovery of new small molecule inhibitors of low molecular weight protein tyrosine phosphatase.,  42  (8): [PMID:17367895] [10.1016/j.ejmech.2007.01.017]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays