ID: ALA5306174
Max Phase: Preclinical
Molecular Formula: C24H32O4
Molecular Weight: 384.52
Associated Items:
Representations
Canonical SMILES: C#CC1CC2C3CCC4=CC(OC(C)=O)CCC4C3CCC2(C)C1OC(C)=O
Standard InChI: InChI=1S/C24H32O4/c1-5-16-13-22-21-8-6-17-12-18(27-14(2)25)7-9-19(17)20(21)10-11-24(22,4)23(16)28-15(3)26/h1,12,16,18-23H,6-11,13H2,2-4H3
Standard InChI Key: BVXLMMNMQUPTKS-UHFFFAOYSA-N
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 384.52 | Molecular Weight (Monoisotopic): 384.2301 | AlogP: 4.28 | #Rotatable Bonds: 2 |
| Polar Surface Area: 52.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.54 | CX LogD: 3.54 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.41 | Np Likeness Score: 2.04 |
References
| 1. Zimmermann M, Zimmermann-Kogadeeva M, Wegmann R, Goodman AL.. (2019) Mapping human microbiome drug metabolism by gut bacteria and their genes., 570 (7762): [PMID:31158845] [10.1038/s41586-019-1291-3] |
Source
Source(1):