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Compounds
ALA1079072

2beta,3beta-Epoxy-1alpha,25-dihydroxy-3-deoxy-19-nor-vitamin D3

ID: ALA1079072

Chembl Id: CHEMBL1079072

PubChem CID: 44475098

Max Phase: Preclinical

Molecular Formula: C26H42O3

Molecular Weight: 402.62

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]2/C(=C/C=C3\C[C@@H](O)[C@@H]4O[C@@H]4C3)CCC[C@]12C

Standard InChI: InChI=1S/C26H42O3/c1-17(7-5-13-25(2,3)28)20-11-12-21-19(8-6-14-26(20,21)4)10-9-18-15-22(27)24-23(16-18)29-24/h9-10,17,20-24,27-28H,5-8,11-16H2,1-4H3/b18-9+,19-10+/t17-,20-,21+,22-,23-,24+,26-/m1/s1

Standard InChI Key: RGZNSLRVRXXNJK-GAXSSIJPSA-N

Alternative Forms

Parent:

ALA1079072
(1S,2R,4E,6R)-4-[(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]-7-oxabicyclo[4.1.0]heptan-2-ol

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

Mus musculus (284745 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: 402.62	Molecular Weight (Monoisotopic): 402.3134	AlogP: 5.56	#Rotatable Bonds: 6
Polar Surface Area: 52.99	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: 4.73	CX LogD: 4.73
Aromatic Rings: ┄	Heavy Atoms: 29	QED Weighted: 0.57	Np Likeness Score: 2.54

References

1. Sánchez-Abella L, Fernández S, Verstuyf A, Verlinden L, Gotor V, Ferrero M.. (2009) Synthesis, conformational analysis, and biological evaluation of 19-nor-vitamin D3 analogues with A-ring modifications., 52 (19): [PMID:19739672] [10.1021/jm900711d]

Source

Source(1):

Scientific Literature