| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3350688
Max Phase: Preclinical
Molecular Formula: C28H43NO4
Molecular Weight: 457.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1/C(=C/C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4C[C@@](C)(O)C(=O)N4C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
Standard InChI: InChI=1S/C28H43NO4/c1-17(13-21-16-28(4,33)26(32)29(21)5)23-10-11-24-19(7-6-12-27(23,24)3)8-9-20-14-22(30)15-25(31)18(20)2/h8-9,17,21-25,30-31,33H,2,6-7,10-16H2,1,3-5H3/b19-8-,20-9+/t17-,21-,22-,23-,24+,25+,27-,28-/m1/s1
Standard InChI Key: YCKBNQNSQUFGRQ-HOYRRFRRSA-N
Associated Targets(non-human)
Vitamin D receptor 183 Activities
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 |
|---|
Properties
| Molecular Weight: 457.66 | Molecular Weight (Monoisotopic): 457.3192 | AlogP: 4.14 | #Rotatable Bonds: 4 |
| Polar Surface Area: 81.00 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.97 | CX Basic pKa: | CX LogP: 2.48 | CX LogD: 2.48 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.59 | Np Likeness Score: 2.27 |
References
| 1. Kato Y, Nakano Y, Sano H, Tanatani A, Kobayashi H, Shimazawa R, Koshino H, Hashimoto Y, Nagasawa K.. (2004) Synthesis of 1alpha,25-dihydroxyvitamin D3-26,23-lactams (DLAMs), a novel series of 1 alpha,25-dihydroxyvitamin D3 antagonist., 14 (10): [PMID:15109656] [10.1016/s0960-894x(04)00294-x] |
Source
Source(1):