| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3215355
Max Phase: Preclinical
Molecular Formula: C21H30O4
Molecular Weight: 346.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
Standard InChI: InChI=1S/C21H30O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h4,15-18,24-25H,5-11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1
Standard InChI Key: WWKYQQZETPXGHO-SRWWVFQWSA-N
Associated Targets(Human)
Corticosteroid binding globulin 274 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: 346.47 | Molecular Weight (Monoisotopic): 346.2144 | AlogP: 2.81 | #Rotatable Bonds: 1 |
| Polar Surface Area: 74.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.85 | CX Basic pKa: | CX LogP: 1.97 | CX LogD: 1.97 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.72 | Np Likeness Score: 2.44 |
References
| 1. Pastor M, Cruciani G, McLay I, Pickett S, Clementi S.. (2000) GRid-INdependent descriptors (GRIND): a novel class of alignment-independent three-dimensional molecular descriptors., 43 (17): [PMID:10966742] [10.1021/jm000941m] |
Source
Source(1):