2-(4-(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)butyl)-3-oxo-2,3-dihydrobenzo[d]isothiazole-6-carboxylic acid 1,1-dioxide

ID: ALA3322509

Chembl Id: CHEMBL3322509

PubChem CID: 73296091

Max Phase: Preclinical

Molecular Formula: C24H18N2O7S

Molecular Weight: 478.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc2c(c1)S(=O)(=O)N(CCCCN1C(=O)c3cccc4cccc(c34)C1=O)C2=O

Standard InChI:  InChI=1S/C24H18N2O7S/c27-21-17-7-3-5-14-6-4-8-18(20(14)17)22(28)25(21)11-1-2-12-26-23(29)16-10-9-15(24(30)31)13-19(16)34(26,32)33/h3-10,13H,1-2,11-12H2,(H,30,31)

Standard InChI Key:  GTDWBWPQKMNPCR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3322509

   2-(4-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)butyl)-3-oxo-2,3-dihydrobenzo[d]isothiazole-6-carboxylic acid 1,1-dioxide

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: 478.48

Molecular Weight (Monoisotopic): 478.0835

AlogP: 2.76

#Rotatable Bonds: 6

Polar Surface Area: 129.13

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.41

CX Basic pKa: ┄

CX LogP: 2.64

CX LogD: -0.76

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.43

Np Likeness Score: -0.92

References

1. Patil R, Fells JI, Szabó E, Lim KG, Norman DD, Balogh A, Patil S, Strobos J, Miller DD, Tigyi GJ..  (2014)  Design and synthesis of sulfamoyl benzoic acid analogues with subnanomolar agonist activity specific to the LPA2 receptor.,  57  (16): [PMID:25100502] [10.1021/jm5007116]

Source

Source(1):

• Scientific Literature