| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA77978
Max Phase: Preclinical
Molecular Formula: C20H28O2
Molecular Weight: 300.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)[C@H]1CCC2C3CCC4=CC(=O)CC[C@@H]4C3CC[C@@]21C
Standard InChI: InChI=1S/C20H28O2/c1-12(21)18-7-8-19-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h11,15-19H,3-10H2,1-2H3/t15-,16?,17?,18+,19?,20+/m0/s1
Standard InChI Key: NVUUMOOKVFONOM-VUYZMVBISA-N
Associated Targets(Human)
Corticosteroid binding globulin 274 Activities
Associated Targets(non-human)
Corticosteroid binding globulin 32 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 300.44 | Molecular Weight (Monoisotopic): 300.2089 | AlogP: 4.33 | #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: 3.85 | CX LogD: 3.85 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.72 | Np Likeness Score: 2.26 |
References
| 1. Jain AN, Koile K, Chapman D.. (1994) Compass: predicting biological activities from molecular surface properties. Performance comparisons on a steroid benchmark., 37 (15): [PMID:8057280] [10.1021/jm00041a010] |
| 2. Crippen GM.. (1997) Validation of EGSITE2, a mixed integer program for deducing objective site models for experimental binding data., 40 (20): [PMID:9379435] [10.1021/jm970211n] |
| 3. So SS, Karplus M.. (1997) Three-dimensional quantitative structure-activity relationships from molecular similarity matrices and genetic neural networks. 1. Method and validations., 40 (26): [PMID:9435904] [10.1021/jm970487v] |
Source
Source(1):