| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA422615
Max Phase: Preclinical
Molecular Formula: C23H19N3O5S
Molecular Weight: 449.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)Nc1nc2cc(C(=O)c3cc(CC(=O)OCc4ccccc4)cs3)ccc2[nH]1
Standard InChI: InChI=1S/C23H19N3O5S/c1-30-23(29)26-22-24-17-8-7-16(11-18(17)25-22)21(28)19-9-15(13-32-19)10-20(27)31-12-14-5-3-2-4-6-14/h2-9,11,13H,10,12H2,1H3,(H2,24,25,26,29)
Standard InChI Key: UPSZUFCDHDURFZ-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: 449.49 | Molecular Weight (Monoisotopic): 449.1045 | AlogP: 4.32 | #Rotatable Bonds: 7 |
| 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: 4.68 | CX LogD: 4.67 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.32 | Np Likeness Score: -0.97 |
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):