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5-((3-(3,4-Dichlorophenyl)-4-methoxynaphthalene)-1-sulfonamido)-2-fluorobenzoic acid

ID: ALA4550496

Chembl Id: CHEMBL4550496

PubChem CID: 155555180

Max Phase: Preclinical

Molecular Formula: C24H16Cl2FNO5S

Molecular Weight: 520.37

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1c(-c2ccc(Cl)c(Cl)c2)cc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12

Standard InChI:  InChI=1S/C24H16Cl2FNO5S/c1-33-23-16-5-3-2-4-15(16)22(12-17(23)13-6-8-19(25)20(26)10-13)34(31,32)28-14-7-9-21(27)18(11-14)24(29)30/h2-12,28H,1H3,(H,29,30)

Standard InChI Key:  WYGKWLHNSMGEAG-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4550496

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Associated Targets(Human)

FABP4 Tchem Fatty acid binding protein adipocyte (764 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
FABP5 Tchem Fatty acid binding protein epidermal (323 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

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

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 520.37Molecular Weight (Monoisotopic): 519.0110AlogP: 6.46#Rotatable Bonds: 6
Polar Surface Area: 92.70Molecular Species: ACIDHBA: 4HBD: 2
#RO5 Violations: 2HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.18CX Basic pKa: CX LogP: 5.95CX LogD: 2.38
Aromatic Rings: 4Heavy Atoms: 34QED Weighted: 0.30Np Likeness Score: -1.09

References

1. He Y, Dou H, Gao D, Wang T, Zhang M, Wang H, Li Y..  (2019)  Identification of new dual FABP4/5 inhibitors based on a naphthalene-1-sulfonamide FABP4 inhibitor.,  27  (19): [PMID:31420256] [10.1016/j.bmc.2019.07.031]

Source