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ID: ALA5267195
Max Phase: Preclinical
Molecular Formula: C22H19N3O5
Molecular Weight: 405.41
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)c2cn(-c3ncccn3)cc2-c2ccco2)cc(OC)c1OC
Standard InChI: InChI=1S/C22H19N3O5/c1-27-18-10-14(11-19(28-2)21(18)29-3)20(26)16-13-25(22-23-7-5-8-24-22)12-15(16)17-6-4-9-30-17/h4-13H,1-3H3
Standard InChI Key: IXBOSJOTMWEKPZ-UHFFFAOYSA-N
Associated Targets(Human)
MCF7 (126967 Activities)
OVCAR-3 (48710 Activities)
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T-cell line (174 Activities)
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TUBB4B Tclin Tubulin (5180 Activities)
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SK-OV-3 (52876 Activities)
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Associated Targets(non-human)
Mus musculus (284745 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: 405.41 | Molecular Weight (Monoisotopic): 405.1325 | AlogP: 3.78 | #Rotatable Bonds: 7 |
| Polar Surface Area: 88.61 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.38 | CX LogP: 3.38 | CX LogD: 3.38 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.43 | Np Likeness Score: -0.71 |
References
| 1. Puxeddu M, Wu J, Bai R, D'Ambrosio M, Nalli M, Coluccia A, Manetto S, Ciogli A, Masci D, Urbani A, Fionda C, Coni S, Bordone R, Canettieri G, Bigogno C, Dondio G, Hamel E, Liu T, Silvestri R, La Regina G.. (2022) Induction of Ferroptosis in Glioblastoma and Ovarian Cancers by a New Pyrrole Tubulin Assembly Inhibitor., 65 (23.0): [PMID:36395526] [10.1021/acs.jmedchem.2c01457] |
Source
Source(1):