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ID: ALA5275963
Max Phase: Preclinical
Molecular Formula: C22H21NO5
Molecular Weight: 379.41
Associated Items:
Representations
Canonical SMILES: COc1cc(C2=C(c3cn(C)c4ccccc34)COC2=O)cc(OC)c1OC
Standard InChI: InChI=1S/C22H21NO5/c1-23-11-15(14-7-5-6-8-17(14)23)16-12-28-22(24)20(16)13-9-18(25-2)21(27-4)19(10-13)26-3/h5-11H,12H2,1-4H3
Standard InChI Key: TWAPIXHGRUSSFP-UHFFFAOYSA-N
Associated Targets(Human)
U-937 7138 Activities
MCF7 126967 Activities
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MDA-MB-231 73002 Activities
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Tubulin 5180 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 379.41 | Molecular Weight (Monoisotopic): 379.1420 | AlogP: 3.67 | #Rotatable Bonds: 5 |
| Polar Surface Area: 58.92 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.09 | CX Basic pKa: | CX LogP: 3.57 | CX LogD: 3.57 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.63 | Np Likeness Score: 0.31 |
References
| 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
Source(1):