2-{[6-(2,4-Dichlorobenzenesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl}octanoic Acid

ID: ALA4466709

Chembl Id: CHEMBL4466709

PubChem CID: 155532185

Max Phase: Preclinical

Molecular Formula: C21H22Cl2N2O4S3

Molecular Weight: 533.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCC(Sc1nc2ccc(NS(=O)(=O)c3ccc(Cl)cc3Cl)cc2s1)C(=O)O

Standard InChI:  InChI=1S/C21H22Cl2N2O4S3/c1-2-3-4-5-6-17(20(26)27)30-21-24-16-9-8-14(12-18(16)31-21)25-32(28,29)19-10-7-13(22)11-15(19)23/h7-12,17,25H,2-6H2,1H3,(H,26,27)

Standard InChI Key:  GTNKAJJMCCFDIU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4466709

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 533.52

Molecular Weight (Monoisotopic): 532.0119

AlogP: 6.92

#Rotatable Bonds: 11

Polar Surface Area: 96.36

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.28

CX Basic pKa: 1.34

CX LogP: 7.16

CX LogD: 3.77

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.21

Np Likeness Score: -1.82

References

1. Hanke T, Cheung SY, Kilu W, Heering J, Ni X, Planz V, Schierle S, Faudone G, Friedrich M, Wanior M, Werz O, Windbergs M, Proschak E, Schubert-Zsilavecz M, Chaikuad A, Knapp S, Merk D..  (2020)  A Selective Modulator of Peroxisome Proliferator-Activated Receptor γ with an Unprecedented Binding Mode.,  63  (9): [PMID:32267688] [10.1021/acs.jmedchem.9b01786]

Source

Source(1):

• Scientific Literature