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Compounds
ALA323626

4-[2-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-[1,3]dithiolan-2-yl]-benzoic acid

ID: ALA323626

Chembl Id: CHEMBL323626

Cas Number: 146670-37-3

PubChem CID: 132775

Max Phase: Preclinical

Molecular Formula: C24H28O2S2

Molecular Weight: 412.62

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC1(C)CCC(C)(C)c2cc(C3(c4ccc(C(=O)O)cc4)SCCS3)ccc21

Standard InChI: InChI=1S/C24H28O2S2/c1-22(2)11-12-23(3,4)20-15-18(9-10-19(20)22)24(27-13-14-28-24)17-7-5-16(6-8-17)21(25)26/h5-10,15H,11-14H2,1-4H3,(H,25,26)

Standard InChI Key: NWFLPURWUQNLIV-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA323626
4-(2-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-(1,3)dithiolan-2-yl)benzoic acid

Associated Targets(Human)

RXRA Tclin Retinoid X receptor alpha (3637 Activities)

Discover Target: RXRA

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

RARA Tclin Retinoic acid receptor alpha (1324 Activities)

Discover Target: RARA

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

RARB Tclin Retinoic acid receptor beta (1232 Activities)

Discover Target: RARB

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

RARG Tclin Retinoic acid receptor gamma (1154 Activities)

Discover Target: RARG

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

CYP26B1 Tchem Cytochrome P450 26B1 (25 Activities)

Discover Target: CYP26B1

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

CYP26A1 Tchem Cytochrome P450 26A1 (308 Activities)

Discover Target: CYP26A1

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: Small molecule	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

Calculated Properties

Molecular Weight: 412.62	Molecular Weight (Monoisotopic): 412.1531	AlogP: 6.41	#Rotatable Bonds: 3
Polar Surface Area: 37.30	Molecular Species: ACID	HBA: 3	HBD: 1
#RO5 Violations: 1	HBA (Lipinski): 2	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 4.06	CX Basic pKa: ┄	CX LogP: 7.26	CX LogD: 4.13
Aromatic Rings: 2	Heavy Atoms: 28	QED Weighted: 0.63	Np Likeness Score: 0.27

References

1. Dawson MI, Jong L, Hobbs PD, Cameron JF, Chao WR, Pfahl M, Lee MO, Shroot B, Pfahl M.. (1995) Conformational effects on retinoid receptor selectivity. 2. Effects of retinoid bridging group on retinoid X receptor activity and selectivity., 38 (17): [PMID:7650690] [10.1021/jm00017a021]
2. Diaz P, Huang W, Keyari CM, Buttrick B, Price L, Guilloteau N, Tripathy S, Sperandio VG, Fronczek FR, Astruc-Diaz F, Isoherranen N.. (2016) Development and Characterization of Novel and Selective Inhibitors of Cytochrome P450 CYP26A1, the Human Liver Retinoic Acid Hydroxylase., 59 (6): [PMID:26918322] [10.1021/acs.jmedchem.5b01780]

Source

Source(1):

Scientific Literature