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Compounds
ALA4574155

2-(ethyl(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-amino)pyrimidine-5-carboxylic acid

ID: ALA4574155

Chembl Id: CHEMBL4574155

PubChem CID: 118343142

Max Phase: Preclinical

Molecular Formula: C21H27N3O2

Molecular Weight: 353.47

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCN(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ncc(C(=O)O)cn1

Standard InChI: InChI=1S/C21H27N3O2/c1-6-24(19-22-12-14(13-23-19)18(25)26)15-7-8-16-17(11-15)21(4,5)10-9-20(16,2)3/h7-8,11-13H,6,9-10H2,1-5H3,(H,25,26)

Standard InChI Key: VYKJIHLLRUQSSY-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA4574155
2-[Ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid

Associated Targets(Human)

RXRB Tclin Retinoid X receptor (114 Activities)

Discover Target: RXRB

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

RXRA Tclin Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (132 Activities)

Discover Target: RXRA

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

HuT78 (515 Activities)

Explore this target

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

Calculated Properties

Molecular Weight: 353.47	Molecular Weight (Monoisotopic): 353.2103	AlogP: 4.68	#Rotatable Bonds: 4
Polar Surface Area: 66.32	Molecular Species: ACID	HBA: 4	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 3.90	CX Basic pKa: 0.08	CX LogP: 5.03	CX LogD: 1.82
Aromatic Rings: 2	Heavy Atoms: 26	QED Weighted: 0.86	Np Likeness Score: -0.20

References

1. Heck MC, Wagner CE, Shahani PH, MacNeill M, Grozic A, Darwaiz T, Shimabuku M, Deans DG, Robinson NM, Salama SH, Ziller JW, Ma N, van der Vaart A, Marshall PA, Jurutka PW.. (2016) Modeling, Synthesis, and Biological Evaluation of Potential Retinoid X Receptor (RXR)-Selective Agonists: Analogues of 4-[1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-2-naphthyl)ethynyl]benzoic Acid (Bexarotene) and 6-(Ethyl(5,5,8,8-tetrahydronaphthalen-2-yl)amino)nicotinic Acid (NEt-TMN)., 59 (19): [PMID:27592633] [10.1021/acs.jmedchem.6b00812]

Source

Source(1):

Scientific Literature