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Compounds
ALA36510

(1R,3S)-5-[(E)-3-[3-((R)-5-Hydroxy-1,5-dimethyl-hex-3-ynyl)-2,2-dimethyl-cyclohexyl]-prop-2-en-(Z)-ylidene]-4-methylene-cyclohexane-1,3-diol

ID: ALA36510

Chembl Id: CHEMBL36510

PubChem CID: 44282806

Max Phase: Preclinical

Molecular Formula: C26H40O3

Molecular Weight: 400.60

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C=C1/C(=C\C=C\C2CCCC([C@H](C)CC#CC(C)(C)O)C2(C)C)C[C@@H](O)C[C@@H]1O

Standard InChI: InChI=1S/C26H40O3/c1-18(10-9-15-25(3,4)29)23-14-8-13-21(26(23,5)6)12-7-11-20-16-22(27)17-24(28)19(20)2/h7,11-12,18,21-24,27-29H,2,8,10,13-14,16-17H2,1,3-6H3/b12-7+,20-11-/t18-,21?,22-,23?,24+/m1/s1

Standard InChI Key: MKSMPEOACDRCMI-NXLQQLLOSA-N

Alternative Forms

Parent:

ALA36510
(1R,3S,5Z)-5-[(E)-3-[3-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-2,2-dimethylcyclohexyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol

Associated Targets(Human)

HL-60 (67320 Activities)

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

MCF7 (126967 Activities)

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

Associated Targets(non-human)

Vitamin D3 receptor (18 Activities)

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

Mus musculus (284745 Activities)

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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: 400.60	Molecular Weight (Monoisotopic): 400.2977	AlogP: 4.78	#Rotatable Bonds: 4
Polar Surface Area: 60.69	Molecular Species: NEUTRAL	HBA: 3	HBD: 3
#RO5 Violations: 0	HBA (Lipinski): 3	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 0
CX Acidic pKa:	CX Basic pKa:	CX LogP: 4.31	CX LogD: 4.31
Aromatic Rings: 0	Heavy Atoms: 29	QED Weighted: 0.60	Np Likeness Score: 1.89

References

1. Linclau B, De Clercq P, Vandewalle M, Bouillon R, Verstuyf A. (1997) The synthesis of CD - ring modified 1,25-dihydroxy vitamin D analogues: Six-membered D-ring analogues II, 7 (11): [10.1016/S0960-894X(97)00243-6]

Source

Source(1):

Scientific Literature