| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA349394
Max Phase: Preclinical
Molecular Formula: C22H23NO6
Molecular Weight: 397.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(c(OC(C)=O)c1OC)-c1cccc(=O)cc1[C@@H](NC(C)=O)CC2
Standard InChI: InChI=1S/C22H23NO6/c1-12(24)23-18-9-8-14-10-19(27-3)21(28-4)22(29-13(2)25)20(14)16-7-5-6-15(26)11-17(16)18/h5-7,10-11,18H,8-9H2,1-4H3,(H,23,24)/t18-/m0/s1
Standard InChI Key: RPZUKVMKOKOGEF-SFHVURJKSA-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: 397.43 | Molecular Weight (Monoisotopic): 397.1525 | AlogP: 2.78 | #Rotatable Bonds: 4 |
| Polar Surface Area: 90.93 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.07 | CX LogP: 1.36 | CX LogD: 1.36 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.63 | Np Likeness Score: 0.74 |
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):