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Compounds
ALA52086

(1S,5R)-3-[2-[(1R,3aS,7aR)-1-((R)-5-Hydroxy-1,5-dimethyl-hexyl)-7a-methyl-octahydro-inden-(4E)-ylidene]-eth-(Z)-ylidene]-5-methoxy-2-methylene-cyclohexanol

ID: ALA52086

Chembl Id: CHEMBL52086

PubChem CID: 44297779

Max Phase: Preclinical

Molecular Formula: C28H46O3

Molecular Weight: 430.67

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)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](OC)C[C@@H]1O

Standard InChI: InChI=1S/C28H46O3/c1-19(9-7-15-27(3,4)30)24-13-14-25-21(10-8-16-28(24,25)5)11-12-22-17-23(31-6)18-26(29)20(22)2/h11-12,19,23-26,29-30H,2,7-10,13-18H2,1,3-6H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,28-/m1/s1

Standard InChI Key: OPONXDUIGBNYHS-JJWMBMNSSA-N

Alternative Forms

Parent:

ALA52086
(1S,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methoxy-2-methylidenecyclohexan-1-ol

Associated Targets(Human)

RWLeu4 (20 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: 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: 430.67	Molecular Weight (Monoisotopic): 430.3447	AlogP: 6.36	#Rotatable Bonds: 7
Polar Surface Area: 49.69	Molecular Species: NEUTRAL	HBA: 3	HBD: 2
#RO5 Violations: 1	HBA (Lipinski): 3	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 1
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 4.99	CX LogD: 4.99
Aromatic Rings: ┄	Heavy Atoms: 31	QED Weighted: 0.49	Np Likeness Score: 2.48

References

1. Posner GH, Guyton KZ, Kensler TW, Barsony J, Lieberman ME, Reddy G, Clark JW, Wankadiya KF, Tserng K. (1993) 1-(hydroxyalkyl)-25-hydroxyvitamin D3 analogs of calcitriol. 2. Preliminary biological evaluation, 3 (9): [10.1016/S0960-894X(00)80115-8]
2. Posner GH, Guyton KZ, Kensler TW, Barsony J, Lieberman ME, Reddy G, Clark JW, Wankadiya KF, Tserng K. (1993) 1-(hydroxyalkyl)-25-hydroxyvitamin D3 analogs of calcitriol. 2. Preliminary biological evaluation, 3 (9): [10.1016/S0960-894X(00)80115-8]

Source

Source(1):

Scientific Literature