| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA156889
Max Phase: Preclinical
Molecular Formula: C21H24N2O5
Molecular Weight: 384.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(O)c(OC)c(OC)c1-2
Standard InChI: InChI=1S/C21H24N2O5/c1-11(24)23-15-7-5-12-9-18(26)20(27-3)21(28-4)19(12)13-6-8-16(22-2)17(25)10-14(13)15/h6,8-10,15,26H,5,7H2,1-4H3,(H,22,25)(H,23,24)/t15-/m0/s1
Standard InChI Key: NXDMYKGVXGOJAI-HNNXBMFYSA-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: 384.43 | Molecular Weight (Monoisotopic): 384.1685 | AlogP: 2.60 | #Rotatable Bonds: 4 |
| Polar Surface Area: 96.89 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.94 | CX Basic pKa: 3.80 | CX LogP: 1.00 | CX LogD: 1.00 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.75 | Np Likeness Score: 0.99 |
References
| 1. Muzaffar A, Brossi A, Lin CM, Hamel E.. (1990) Antitubulin effects of derivatives of 3-demethylthiocolchicine, methylthio ethers of natural colchicinoids, and thioketones derived from thiocolchicine. Comparison with colchicinoids., 33 (2): [PMID:2299625] [10.1021/jm00164a015] |
Source
Source(1):