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Compounds
ALA453213

(3R,5S)-1-(3,5-dimethoxyphenethyl)-5-((R)-2-((1R,3aS,7aR)-4-(2-((3S,5R)-3,5-dihydroxy-2-methylenecyclohexylidene)ethylidene)-7a-methyl-octahydro-1H-inden-1-yl)propyl)-3-hydroxy-3-methylpyrrolidin-2-one

ID: ALA453213

Chembl Id: CHEMBL453213

PubChem CID: 44578187

Max Phase: Preclinical

Molecular Formula: C37H53NO6

Molecular Weight: 607.83

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4C[C@@](C)(O)C(=O)N4CCc4cc(OC)cc(OC)c4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O

Standard InChI: InChI=1S/C37H53NO6/c1-23(16-28-22-37(4,42)35(41)38(28)15-13-25-17-30(43-5)21-31(18-25)44-6)32-11-12-33-26(8-7-14-36(32,33)3)9-10-27-19-29(39)20-34(40)24(27)2/h9-10,17-18,21,23,28-29,32-34,39-40,42H,2,7-8,11-16,19-20,22H2,1,3-6H3/b26-9+,27-10-/t23-,28+,29-,32-,33+,34+,36-,37-/m1/s1

Standard InChI Key: CXNQEKYGROFBFD-YYEUBWMXSA-N

Alternative Forms

Parent:

ALA453213
(3R,5S)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-[2-(3,5-dimethoxyphenyl)ethyl]-3-hydroxy-3-methylpyrrolidin-2-one

Associated Targets(Human)

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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

Associated Targets(non-human)

VDR Vitamin D receptor (183 Activities)

Discover Target: VDR

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: 607.83	Molecular Weight (Monoisotopic): 607.3873	AlogP: 5.77	#Rotatable Bonds: 9
Polar Surface Area: 99.46	Molecular Species: NEUTRAL	HBA: 6	HBD: 3
#RO5 Violations: 2	HBA (Lipinski): 7	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.97	CX Basic pKa: ┄	CX LogP: 4.17	CX LogD: 4.17
Aromatic Rings: 1	Heavy Atoms: 44	QED Weighted: 0.33	Np Likeness Score: 1.60

References

1. Cho K, Uneuchi F, Kato-Nakamura Y, Namekawa J, Ishizuka S, Takenouchi K, Nagasawa K.. (2008) Structure-activity relationship studies on vitamin D lactam derivatives as vitamin D receptor antagonist., 18 (15): [PMID:18635349] [10.1016/j.bmcl.2008.06.095]

Source

Source(1):

Scientific Literature