ID: ALA5282314
Chembl Id: CHEMBL5282314
Max Phase: Preclinical
Molecular Formula: C21H19NO4
Molecular Weight: 349.39
Associated Items:
Canonical SMILES: COc1ccc(C2=C(c3cn(C)c4ccccc34)COC2=O)cc1OC
Standard InChI: InChI=1S/C21H19NO4/c1-22-11-15(14-6-4-5-7-17(14)22)16-12-26-21(23)20(16)13-8-9-18(24-2)19(10-13)25-3/h4-11H,12H2,1-3H3
Standard InChI Key: JXQBTXVSOMVDHW-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 349.39 | Molecular Weight (Monoisotopic): 349.1314 | AlogP: 3.66 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.69 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.11 | CX Basic pKa: | CX LogP: 3.73 | CX LogD: 3.73 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.67 | Np Likeness Score: 0.20 |
| 1. Hurysz B, Evans BA, Laryea RN, Boyer BE, Coburn TE, Dexter MS, Edwards MA, Faulkner GV, Huss RL, Lafferty MM, Manning M, McNulty M, Melvin SJ, Mitrow CM, Patel RR, Pierce K, Russo J, Seminer AM, Sockett KA, Webster NR, Cole KE, Mowery P, Pelkey ET.. (2023) Synthesis, modeling, and biological evaluation of anti-tubulin indole-substituted furanones., 90 [PMID:37236376] [10.1016/j.bmcl.2023.129347] |
Source(1):
