| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA80554
Max Phase: Preclinical
Molecular Formula: C27H44O2
Molecular Weight: 400.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O
Standard InChI: InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25-,27-/m1/s1
Standard InChI Key: JWUBBDSIWDLEOM-LBFATEQNSA-N
Associated Targets(non-human)
Vasoactive intestinal peptide receptor 6 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: 400.65 | Molecular Weight (Monoisotopic): 400.3341 | AlogP: 6.73 | #Rotatable Bonds: 6 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.65 | CX LogD: 5.65 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.52 | Np Likeness Score: 2.63 |
References
| 1. Maynard DF, Trankle WG, Norman AW, Okamura WH.. (1994) 14-epi stereoisomers of 25-hydroxy- and 1 alpha,25-dihydroxyvitamin D3: synthesis, isomerization to previtamins, and biological studies., 37 (15): [PMID:8057286] [10.1021/jm00041a017] |
Source
Source(1):