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

ID: ALA3322512

Chembl Id: CHEMBL3322512

PubChem CID: 118710196

Max Phase: Preclinical

Molecular Formula: C23H20N2O6S

Molecular Weight: 452.49

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(S(=O)(=O)NCCCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1

Standard InChI:  InChI=1S/C23H20N2O6S/c26-21-18-7-3-5-15-6-4-8-19(20(15)18)22(27)25(21)14-2-1-13-24-32(30,31)17-11-9-16(10-12-17)23(28)29/h3-12,24H,1-2,13-14H2,(H,28,29)

Standard InChI Key:  WZYZEXWGNGDKAB-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3322512

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Associated Targets(Human)

LPAR2 Tchem Lysophosphatidic acid receptor Edg-4 (418 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
LPAR1 Tchem Lysophosphatidic acid receptor Edg-2 (779 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
LPAR3 Tchem Lysophosphatidic acid receptor Edg-7 (471 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
LPAR5 Tchem Lysophosphatidic acid receptor 5 (213 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Lpar4 Lysophosphatidic acid receptor 4 (31 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MEF (1005 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CHO (4503 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
B103 cell line (42 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 452.49Molecular Weight (Monoisotopic): 452.1042AlogP: 2.89#Rotatable Bonds: 8
Polar Surface Area: 120.85Molecular Species: ACIDHBA: 5HBD: 2
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 3.54CX Basic pKa: CX LogP: 2.77CX LogD: -0.59
Aromatic Rings: 3Heavy Atoms: 32QED Weighted: 0.40Np Likeness Score: -1.02

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