| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA512217
Max Phase: Preclinical
Molecular Formula: C23H28O2
Molecular Weight: 336.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C\c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1O
Standard InChI: InChI=1S/C23H28O2/c1-22(2)12-13-23(3,4)19-14-16(8-10-18(19)22)6-7-17-9-11-21(25-5)20(24)15-17/h6-11,14-15,24H,12-13H2,1-5H3/b7-6-
Standard InChI Key: YZTXSMZTLAYHIX-SREVYHEPSA-N
Associated Targets(non-human)
BMEC (52 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: 336.48 | Molecular Weight (Monoisotopic): 336.2089 | AlogP: 5.92 | #Rotatable Bonds: 3 |
| Polar Surface Area: 29.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.84 | CX Basic pKa: | CX LogP: 6.48 | CX LogD: 6.48 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.70 | Np Likeness Score: 0.74 |
References
| 1. Simoni D, Romagnoli R, Baruchello R, Rondanin R, Grisolia G, Eleopra M, Rizzi M, Tolomeo M, Giannini G, Alloatti D, Castorina M, Marcellini M, Pisano C.. (2008) Novel A-ring and B-ring modified combretastatin A-4 (CA-4) analogues endowed with interesting cytotoxic activity., 51 (19): [PMID:18783207] [10.1021/jm8005004] |
Source
Source(1):