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4-Hydroxy-7-(4-(trifluoromethyl)phenyl)-2-naphthoic acid

ID: ALA4205190

Chembl Id: CHEMBL4205190

PubChem CID: 145978299

Max Phase: Preclinical

Molecular Formula: C18H11F3O3

Molecular Weight: 332.28

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(O)c1cc(O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1

Standard InChI: InChI=1S/C18H11F3O3/c19-18(20,21)14-4-1-10(2-5-14)11-3-6-15-12(7-11)8-13(17(23)24)9-16(15)22/h1-9,22H,(H,23,24)

Standard InChI Key: KXCZWPBLAFRHPX-UHFFFAOYSA-N

P2RY14 Tchem Purinergic receptor P2Y14 (692 Activities)

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

SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

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

Mus musculus (284745 Activities)

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

P2ry14 P2Y purinoceptor 14 (107 Activities)

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

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

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

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

Molecular Weight: 332.28	Molecular Weight (Monoisotopic): 332.0660	AlogP: 4.93	#Rotatable Bonds: 2
Polar Surface Area: 57.53	Molecular Species: ACID	HBA: 2	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 3	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 3.76	CX Basic pKa: ┄	CX LogP: 4.84	CX LogD: 1.55
Aromatic Rings: 3	Heavy Atoms: 24	QED Weighted: 0.70	Np Likeness Score: -0.07

1. Yu J, Ciancetta A, Dudas S, Duca S, Lottermoser J, Jacobson KA.. (2018) Structure-Guided Modification of Heterocyclic Antagonists of the P2Y14 Receptor., 61 (11): [PMID:29767967] [10.1021/acs.jmedchem.8b00168]
2. Mufti F, Jung YH, Giancotti LA, Yu J, Chen Z, Phung NB, Jacobson KA, Salvemini D.. (2020) P2Y₁₄ Receptor Antagonists Reverse Chronic Neuropathic Pain in a Mouse Model., 11 (6): [PMID:32551012] [10.1021/acsmedchemlett.0c00115]

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