JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.

྾

Home
Compounds
ALA75814

(2E,4E)-3-Methyl-5-[(1S,2R)-1-methyl-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-cyclopentyl]-penta-2,4-dienoic acid

ID: ALA75814

Chembl Id: CHEMBL75814

PubChem CID: 44316544

Max Phase: Preclinical

Molecular Formula: C26H36O2

Molecular Weight: 380.57

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(/C=C/[C@]1(C)CCC[C@@H]1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O

Standard InChI: InChI=1S/C26H36O2/c1-18(16-23(27)28)11-13-26(6)12-7-8-20(26)19-9-10-21-22(17-19)25(4,5)15-14-24(21,2)3/h9-11,13,16-17,20H,7-8,12,14-15H2,1-6H3,(H,27,28)/b13-11+,18-16+/t20-,26+/m1/s1

Standard InChI Key: FJIBZFRLRGXSSC-HYMPPABESA-N

Alternative Forms

Parent:

ALA75814
(2E,4E)-3-Methyl-5-[(1S,2R)-1-methyl-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-cyclopentyl]-penta-2,4-dienoic acid

Associated Targets(Human)

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

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

Associated Targets(non-human)

Rxrb Retinoid X receptor beta (158 Activities)

Discover Target: Rxrb

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

Rxrg Retinoid X receptor gamma (155 Activities)

Discover Target: Rxrg

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: 380.57	Molecular Weight (Monoisotopic): 380.2715	AlogP: 6.90	#Rotatable Bonds: 4
Polar Surface Area: 37.30	Molecular Species: ACID	HBA: 1	HBD: 1
#RO5 Violations: 1	HBA (Lipinski): 2	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 4.70	CX Basic pKa: ┄	CX LogP: 7.19	CX LogD: 4.55
Aromatic Rings: 1	Heavy Atoms: 28	QED Weighted: 0.46	Np Likeness Score: 1.45

References

1. Farmer LJ, Jeong S, Kallel E, Canan Koch SS, Croston GE, Flatten KS, Heyman RA, Nadzan AM. (1997) Synthesis and structure-activity relationships of potent retinoid X receptor ligands, 7 (18): [10.1016/S0960-894X(97)00437-X]

Source

Source(1):

Scientific Literature