| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA134126
Max Phase: Preclinical
Molecular Formula: C22H17N3O5S
Molecular Weight: 435.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)Nc1nc2cc(C(=O)c3cc(COC(=O)c4ccccc4)cs3)ccc2[nH]1
Standard InChI: InChI=1S/C22H17N3O5S/c1-29-22(28)25-21-23-16-8-7-15(10-17(16)24-21)19(26)18-9-13(12-31-18)11-30-20(27)14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H2,23,24,25,28)
Standard InChI Key: FWZXMSBJVYRRJF-UHFFFAOYSA-N
Associated Targets(non-human)
Tubulin alpha chain 497 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: 435.46 | Molecular Weight (Monoisotopic): 435.0889 | AlogP: 4.39 | #Rotatable Bonds: 6 |
| Polar Surface Area: 110.38 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.11 | CX Basic pKa: 3.34 | CX LogP: 4.90 | CX LogD: 4.89 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.34 | Np Likeness Score: -0.98 |
References
| 1. Kruse LI, Ladd DL, Harrsch PB, McCabe FL, Mong SM, Faucette L, Johnson R.. (1989) Synthesis, tubulin binding, antineoplastic evaluation, and structure-activity relationship of oncodazole analogues., 32 (2): [PMID:2913301] [10.1021/jm00122a020] |
Source
Source(1):