| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA348911
Max Phase: Preclinical
Molecular Formula: C22H25NO6
Molecular Weight: 399.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2cccc(=O)cc21
Standard InChI: InChI=1S/C22H25NO6/c1-5-29-22(25)23-17-10-9-13-11-18(26-2)20(27-3)21(28-4)19(13)15-8-6-7-14(24)12-16(15)17/h6-8,11-12,17H,5,9-10H2,1-4H3,(H,23,25)/t17-/m0/s1
Standard InChI Key: ZEQHBPXABMGOEG-KRWDZBQOSA-N
Associated Targets(non-human)
Tubulin beta chain 424 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: 399.44 | Molecular Weight (Monoisotopic): 399.1682 | AlogP: 3.47 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.09 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.80 | CX Basic pKa: 3.06 | CX LogP: 2.57 | CX LogD: 2.57 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.83 | Np Likeness Score: 0.37 |
References
| 1. Dumont R, Brossi A, Chignell CF, Quinn FR, Suffness M.. (1987) A novel synthesis of colchicide and analogues from thiocolchicine and congeners: reevaluation of colchicide as a potential antitumor agent., 30 (4): [PMID:3560165] [10.1021/jm00387a028] |
Source
Source(1):