| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA324438
Max Phase: Preclinical
Molecular Formula: C22H32O2
Molecular Weight: 328.50
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 16alpha-methyl-4-pregnene-3,20-dione
Synonyms from Alternative Forms(1):
Canonical SMILES: CC(=O)C1[C@H](C)CC2C3CC=C4CC(=O)CCC4(C)C3CCC21C
Standard InChI: InChI=1S/C22H32O2/c1-13-11-19-17-6-5-15-12-16(24)7-9-21(15,3)18(17)8-10-22(19,4)20(13)14(2)23/h5,13,17-20H,6-12H2,1-4H3/t13-,17?,18?,19?,20?,21?,22?/m1/s1
Standard InChI Key: HVIVDPYRAVUDEJ-XBIQANKBSA-N
Associated Targets(Human)
Corticosteroid binding globulin 274 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: 328.50 | Molecular Weight (Monoisotopic): 328.2402 | AlogP: 4.97 | #Rotatable Bonds: 1 |
| Polar Surface Area: 34.14 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.08 | CX LogD: 4.08 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.64 | Np Likeness Score: 2.37 |
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):