Representations

Canonical SMILES: COc1c(-c2ccc(F)cc2Cl)cc(S(=O)(=O)Nc2ccc(F)c(CC(=O)O)c2)c2ccccc12

Standard InChI: InChI=1S/C25H18ClF2NO5S/c1-34-25-19-5-3-2-4-18(19)23(13-20(25)17-8-6-15(27)12-21(17)26)35(32,33)29-16-7-9-22(28)14(10-16)11-24(30)31/h2-10,12-13,29H,11H2,1H3,(H,30,31)

Standard InChI Key: KIOCTJLIWVAJNR-UHFFFAOYSA-N

Associated Targets(Human)

Fatty acid binding protein adipocyte 764 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Fatty acid binding protein epidermal 323 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

3T3-L1 3664 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Properties

Molecular Weight: 517.94	Molecular Weight (Monoisotopic): 517.0562	AlogP: 5.87	#Rotatable Bonds: 7
Polar Surface Area: 92.70	Molecular Species: ACID	HBA: 4	HBD: 2
#RO5 Violations: 2	HBA (Lipinski): 6	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.62	CX Basic pKa:	CX LogP: 5.47	CX LogD: 2.01
Aromatic Rings: 4	Heavy Atoms: 35	QED Weighted: 0.32	Np Likeness Score: -1.06

References

1. He YL, Chen MT, Wang T, Zhang MM, Li YX, Wang HY, Ding N.. (2021) Development of FABP4/5 inhibitors with potential therapeutic effect on type 2 Diabetes Mellitus., 224 [PMID:34332399] [10.1016/j.ejmech.2021.113720]

Source

Source(1):

Scientific Literature