2-(N-(4-(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)butyl)sulfamoyl)terephthalic acid

ID: ALA3322510

Chembl Id: CHEMBL3322510

PubChem CID: 73296093

Max Phase: Preclinical

Molecular Formula: C24H20N2O8S

Molecular Weight: 496.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(C(=O)O)c(S(=O)(=O)NCCCCN2C(=O)c3cccc4cccc(c34)C2=O)c1

Standard InChI:  InChI=1S/C24H20N2O8S/c27-21-17-7-3-5-14-6-4-8-18(20(14)17)22(28)26(21)12-2-1-11-25-35(33,34)19-13-15(23(29)30)9-10-16(19)24(31)32/h3-10,13,25H,1-2,11-12H2,(H,29,30)(H,31,32)

Standard InChI Key:  MGTWTCVOAXAZLJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3322510

   2-(N-(4-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)butyl)sulfamoyl)terephthalic 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: 496.50

Molecular Weight (Monoisotopic): 496.0940

AlogP: 2.59

#Rotatable Bonds: 9

Polar Surface Area: 158.15

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.70

CX Basic pKa: ┄

CX LogP: 2.43

CX LogD: -4.26

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.30

Np Likeness Score: -0.98

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