| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA488842
Max Phase: Preclinical
Molecular Formula: C21H32O5
Molecular Weight: 364.48
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): NSC-82878
Synonyms from Alternative Forms(1):
Canonical SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@@H](O)CO
Standard InChI: InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-18,22,24-26H,3-8,10-11H2,1-2H3/t14-,15-,16-,17-,18+,19-,20-,21-/m0/s1
Standard InChI Key: AWWCEQOCFFQUKS-FJWDNACWSA-N
Associated Targets(non-human)
Rhodopsin 27 Activities
Molecule Features
| Natural Product: Yes | 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: 364.48 | Molecular Weight (Monoisotopic): 364.2250 | AlogP: 1.57 | #Rotatable Bonds: 2 |
| Polar Surface Area: 97.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.99 | CX Basic pKa: | CX LogP: 0.66 | CX LogD: 0.66 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.60 | Np Likeness Score: 2.68 |
References
| 1. Taylor CM, Barda Y, Kisselev OG, Marshall GR.. (2008) Modulating G-protein coupled receptor/G-protein signal transduction by small molecules suggested by virtual screening., 51 (17): [PMID:18707087] [10.1021/jm800326q] |
Source
Source(1):