| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4877807
Max Phase: Preclinical
Molecular Formula: C20H30O2
Molecular Weight: 302.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(O)O)C(C)(C)CCC1
Standard InChI: InChI=1S/C20H30O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14,19,21-22H,7,10,13H2,1-5H3/b9-6+,12-11+,15-8+,16-14+
Standard InChI Key: COSHGIJBNXUCMD-YCNIQYBTSA-N
Associated Targets(Human)
MKN-45 2102 Activities
BGC-823 3035 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 302.46 | Molecular Weight (Monoisotopic): 302.2246 | AlogP: 4.83 | #Rotatable Bonds: 5 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.18 | CX Basic pKa: | CX LogP: 4.33 | CX LogD: 4.33 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.56 | Np Likeness Score: 2.37 |
References
| 1. Xiao J, Gao M, Sun Z, Diao Q, Wang P, Gao F.. (2020) Recent advances of podophyllotoxin/epipodophyllotoxin hybrids in anticancer activity, mode of action, and structure-activity relationship: An update (2010-2020)., 208 [PMID:32992133] [10.1016/j.ejmech.2020.112830] |
Source
Source(1):