| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA348835
Max Phase: Preclinical
Molecular Formula: C20H21NO5
Molecular Weight: 355.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(c(OC)c1O)-c1cccc(=O)cc1[C@@H](NC(C)=O)CC2
Standard InChI: InChI=1S/C20H21NO5/c1-11(22)21-16-8-7-12-9-17(25-2)19(24)20(26-3)18(12)14-6-4-5-13(23)10-15(14)16/h4-6,9-10,16,24H,7-8H2,1-3H3,(H,21,22)/t16-/m0/s1
Standard InChI Key: MJFNYVYTBQQVKP-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: 355.39 | Molecular Weight (Monoisotopic): 355.1420 | AlogP: 2.56 | #Rotatable Bonds: 3 |
| Polar Surface Area: 84.86 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.65 | CX Basic pKa: 3.88 | CX LogP: 1.45 | CX LogD: 1.26 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.88 | Np Likeness Score: 0.96 |
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):