SECALCIFEROL

ID: ALA1590076

Max Phase: Phase

Molecular Formula: C27H44O3

Molecular Weight: 416.65

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Synonyms (2): 24(r),25-(oh)2d3 | 24, 25-dihydroxycholecalciferol
Synonyms from Alternative Forms(2):

Canonical SMILES: C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CC[C@@H](O)C(C)(C)O)CC[C@@H]12

Standard InChI: InChI=1S/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22+,23-,24+,25-,27-/m1/s1

Standard InChI Key: FCKJYANJHNLEEP-XRWYNYHCSA-N

Associated Targets(Human)

Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities

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

Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities

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

Geminin 128009 Activities

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

Tyrosyl-DNA phosphodiesterase 1 345557 Activities

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

Associated Targets(non-human)

Vitamin D-binding protein 39 Activities

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

Nuclear receptor ROR-gamma 89407 Activities

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

Plasmodium falciparum 966862 Activities

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

Peripheral myelin protein 22 1279 Activities

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

SARS-CoV-2 38078 Activities

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

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: Yes	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: No

Prodrug: No

Properties

Molecular Weight: 416.65	Molecular Weight (Monoisotopic): 416.3290	AlogP: 5.70	#Rotatable Bonds: 6
Polar Surface Area: 60.69	Molecular Species: NEUTRAL	HBA: 3	HBD: 3
#RO5 Violations: 1	HBA (Lipinski): 3	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.85	CX Basic pKa:	CX LogP: 4.58	CX LogD: 4.58
Aromatic Rings: 0	Heavy Atoms: 30	QED Weighted: 0.52	Np Likeness Score: 2.90

References

1. Gill HS, Londowski JM, Corradino RA, Zinsmeister AR, Kumar R.. (1990) Synthesis and biological activity of novel vitamin D analogues: 24,24-difluoro-25-hydroxy-26,27-dimethylvitamin D3 and 24,24-difluoro-1 alpha,25-dihydroxy-26,27-dimethylvitamin D3., 33 (2): [PMID:2153815] [10.1021/jm00164a003]
2. PubChem BioAssay data set,
3. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date,
4. PubChem BioAssay data set,
5. Katie Heiser, Peter F. McLean, Chadwick T. Davis, Ben Fogelson, Hannah B. Gordon, Pamela Jacobson, Brett Hurst, Ben Miller, Ronald W. Alfa, Berton A. Earnshaw, Mason L. Victors, Yolanda T. Chong, Imran S. Haque, Adeline S. Low, Christopher C. Gibson. (2020) Identification of potential treatments for COVID-19 through artificial intelligence-enabled phenomic analysis of human cells infected with SARS-CoV-2, [10.1101/2020.04.21.054387]