| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3350823
Max Phase: Preclinical
Molecular Formula: C28H46O3
Molecular Weight: 430.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@H]1O
Standard InChI: InChI=1S/C28H46O3/c1-6-22-25(29)17-20(18-26(22)30)11-12-21-10-8-16-28(5)23(13-14-24(21)28)19(2)9-7-15-27(3,4)31/h6,11-12,19,23-26,29-31H,7-10,13-18H2,1-5H3/b20-11-,21-12+,22-6+/t19-,23-,24+,25-,26-,28-/m1/s1
Standard InChI Key: SUUQQKHQTOSJCI-RPVLRPLJSA-N
Associated Targets(Human)
HL-60 67320 Activities
Associated Targets(non-human)
Vitamin D3 receptor 135 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Rattus norvegicus 775804 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 430.67 | Molecular Weight (Monoisotopic): 430.3447 | AlogP: 6.09 | #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: | CX Basic pKa: | CX LogP: 4.97 | CX LogD: 4.97 |
| Aromatic Rings: 0 | Heavy Atoms: 31 | QED Weighted: 0.45 | Np Likeness Score: 2.21 |
References
| 1. Sicinski RR, Rotkiewicz P, Kolinski A, Sicinska W, Prahl JM, Smith CM, DeLuca HF.. (2002) 2-Ethyl and 2-ethylidene analogues of 1alpha,25-dihydroxy-19-norvitamin D(3): synthesis, conformational analysis, biological activities, and docking to the modeled rVDR ligand binding domain., 45 (16): [PMID:12139448] [10.1021/jm020007m] |
Source
Source(1):