SID49822506

ID: ALA1382439

Chembl Id: CHEMBL1382439

PubChem CID: 7642658

Max Phase: Preclinical

Molecular Formula: C20H16N2O6S

Molecular Weight: 412.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCN1C(=O)S/C(=C/c2ccccc2)C1=O)Nc1ccc(O)c(C(=O)O)c1

Standard InChI:  InChI=1S/C20H16N2O6S/c23-15-7-6-13(11-14(15)19(26)27)21-17(24)8-9-22-18(25)16(29-20(22)28)10-12-4-2-1-3-5-12/h1-7,10-11,23H,8-9H2,(H,21,24)(H,26,27)/b16-10+

Standard InChI Key:  QHMCLPNHDMELKT-MHWRWJLKSA-N

Alternative Forms

1. Parent:

   

   ALA1382439

   5-[3-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic 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: 412.42

Molecular Weight (Monoisotopic): 412.0729

AlogP: 3.16

#Rotatable Bonds: 6

Polar Surface Area: 124.01

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.62

CX Basic pKa: ┄

CX LogP: 3.23

CX LogD: -0.28

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.49

Np Likeness Score: -1.51

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays