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Compounds
ALA232888

1beta,2alpha,25-trihydroxy-19-nor-previtamin D3

ID: ALA232888

Chembl Id: CHEMBL232888

PubChem CID: 44429421

Max Phase: Preclinical

Molecular Formula: C26H42O4

Molecular Weight: 418.62

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(/C=C\C3=C[C@H](O)[C@@H](O)[C@H](O)C3)=CCC[C@]12C

Standard InChI: InChI=1S/C26H42O4/c1-17(7-5-13-25(2,3)30)20-11-12-21-19(8-6-14-26(20,21)4)10-9-18-15-22(27)24(29)23(28)16-18/h8-10,15,17,20-24,27-30H,5-7,11-14,16H2,1-4H3/b10-9-/t17-,20-,21+,22+,23-,24-,26-/m1/s1

Standard InChI Key: XCZILKGEPWAVGP-YEUYETBPSA-N

Alternative Forms

Parent:

ALA232888
(1R,2S,3S)-5-[(Z)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]cyclohex-4-ene-1,2,3-triol

Associated Targets(Human)

GC Tchem Vitamin D-binding protein (57 Activities)

Discover Target: GC

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

MCF7 (126967 Activities)

Explore this target

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

Associated Targets(non-human)

VDR Vitamin D3 receptor (135 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: 418.62	Molecular Weight (Monoisotopic): 418.3083	AlogP: 4.29	#Rotatable Bonds: 7
Polar Surface Area: 80.92	Molecular Species: NEUTRAL	HBA: 4	HBD: 4
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): 4	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 13.02	CX Basic pKa: ┄	CX LogP: 3.36	CX LogD: 3.36
Aromatic Rings: ┄	Heavy Atoms: 30	QED Weighted: 0.50	Np Likeness Score: 2.47

References

1. Sánchez-Abella L, Fernández S, Verstuyf A, Verlinden L, Ferrero M, Gotor V.. (2007) Synthesis and biological evaluation of new 6-s-cis locked 1,2,25-trihydroxyprevitamin D3 analogues., 15 (12): [PMID:17412598] [10.1016/j.bmc.2007.03.058]

Source

Source(1):

Scientific Literature