SID17433753

ID: ALA1342410

Chembl Id: CHEMBL1342410

PubChem CID: 992591

Max Phase: Preclinical

Molecular Formula: C20H19NO5S2

Molecular Weight: 417.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C)c(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)c1

Standard InChI:  InChI=1S/C20H19NO5S2/c1-12-7-8-13(2)18(9-12)28(25,26)21-16-10-17(27-11-19(22)23)20(24)15-6-4-3-5-14(15)16/h3-10,21,24H,11H2,1-2H3,(H,22,23)

Standard InChI Key:  LBGCQVXSEQJDOV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1342410

   [(4-{[(2,5-Dimethylphenyl)sulfonyl]amino}-1-hydroxy-2-naphthyl)thio]acetic 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: 417.51

Molecular Weight (Monoisotopic): 417.0705

AlogP: 4.14

#Rotatable Bonds: 6

Polar Surface Area: 103.70

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.33

CX Basic pKa: ┄

CX LogP: 3.97

CX LogD: 0.39

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.41

Np Likeness Score: -1.42

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays