| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA164317
Max Phase: Preclinical
Molecular Formula: C20H19NO5
Molecular Weight: 353.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c2c(cc3c1-c1cccc(=O)cc1[C@@H](NC(C)=O)CC3)OCO2
Standard InChI: InChI=1S/C20H19NO5/c1-11(22)21-16-7-6-12-8-17-19(26-10-25-17)20(24-2)18(12)14-5-3-4-13(23)9-15(14)16/h3-5,8-9,16H,6-7,10H2,1-2H3,(H,21,22)/t16-/m0/s1
Standard InChI Key: OLDXZIUOFZUYKG-INIZCTEOSA-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: 353.37 | Molecular Weight (Monoisotopic): 353.1263 | AlogP: 2.57 | #Rotatable Bonds: 2 |
| Polar Surface Area: 73.86 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.53 | CX LogD: 1.53 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.90 | Np Likeness Score: 0.93 |
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):