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ID: ALA5279559
Max Phase: Preclinical
Molecular Formula: C23H22N2O6
Molecular Weight: 422.44
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)c2ccc3c(n2)C(=O)C(N2CCCC2)=CC3=O)cc(OC)c1OC
Standard InChI: InChI=1S/C23H22N2O6/c1-29-18-10-13(11-19(30-2)23(18)31-3)21(27)15-7-6-14-17(26)12-16(22(28)20(14)24-15)25-8-4-5-9-25/h6-7,10-12H,4-5,8-9H2,1-3H3
Standard InChI Key: STOTZBCIRHIDDT-UHFFFAOYSA-N
Associated Targets(Human)
KB 17409 Activities
Tubulin 5180 Activities
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HONE1 cell line 118 Activities
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HCT-116 91556 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: 422.44 | Molecular Weight (Monoisotopic): 422.1478 | AlogP: 2.70 | #Rotatable Bonds: 6 |
| Polar Surface Area: 95.03 | 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: | CX LogP: 2.10 | CX LogD: 2.10 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.66 | Np Likeness Score: 0.20 |
References
| 1. Shuai W, Wang G, Zhang Y, Bu F, Zhang S, Miller DD, Li W, Ouyang L, Wang Y.. (2021) Recent Progress on Tubulin Inhibitors with Dual Targeting Capabilities for Cancer Therapy., 64 (12.0): [PMID:34101463] [10.1021/acs.jmedchem.1c00100] |
Source
Source(1):