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Compounds
ALA39501

(1R,2R,3S)-5-[2-[(1R,7aR)-1-((R)-5-Hydroxy-1,5-dimethyl-hexyl)-7a-methyl-octahydro-inden-(4E)-ylidene]-eth-(Z)-ylidene]-2-(3-hydroxy-propoxy)-4-methylene-cyclohexane-1,3-diol

ID: ALA39501

Chembl Id: CHEMBL39501

PubChem CID: 25195037

Max Phase: Preclinical

Molecular Formula: C30H50O5

Molecular Weight: 490.73

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)C2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@@H](OCCCO)[C@H]1O

Standard InChI: InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11+,23-12-/t20-,24-,25?,26-,27+,28-,30-/m1/s1

Standard InChI Key: FZEXGDDBXLBRTD-FHYGXXTNSA-N

Alternative Forms

Parent:

ALA39501
(1R,2R,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexane-1,3-diol

Associated Targets(non-human)

VDR Vitamin D receptor (148 Activities)

Discover Target: VDR

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

Gc Vitamin D-binding protein (39 Activities)

Discover Target: Gc

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: 490.73	Molecular Weight (Monoisotopic): 490.3658	AlogP: 5.08	#Rotatable Bonds: 10
Polar Surface Area: 90.15	Molecular Species: NEUTRAL	HBA: 5	HBD: 4
#RO5 Violations: 1	HBA (Lipinski): 5	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.38	CX Basic pKa: ┄	CX LogP: 3.67	CX LogD: 3.67
Aromatic Rings: ┄	Heavy Atoms: 35	QED Weighted: 0.32	Np Likeness Score: 2.35

References

1. Ono Y, Watanabe H, Akira K, Kubodera N, Okano T, Tsugawa N, Kobayashi T. (1994) Synthesis and biological character of 1-hydroxylated vitamin D3 Analogues, 4 (12): [10.1016/S0960-894X(01)80525-4]

Source

Source(1):

Scientific Literature