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ID: ALA3753464
Max Phase: Preclinical
Molecular Formula: C20H18N2O3
Molecular Weight: 334.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C(\C#N)c2c[nH]c3ccccc23)cc(OC)c1OC
Standard InChI: InChI=1S/C20H18N2O3/c1-23-18-9-13(10-19(24-2)20(18)25-3)8-14(11-21)16-12-22-17-7-5-4-6-15(16)17/h4-10,12,22H,1-3H3/b14-8+
Standard InChI Key: XGBZFADVLFVDIJ-RIYZIHGNSA-N
Associated Targets(Human)
Kinesin-like protein KIF20A 148 Activities
KB 17409 Activities
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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 |
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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: 334.38 | Molecular Weight (Monoisotopic): 334.1317 | AlogP: 4.26 | #Rotatable Bonds: 5 |
| Polar Surface Area: 67.27 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.65 | CX LogD: 3.65 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.71 | Np Likeness Score: -0.42 |
References
| 1. Labrière C, Talapatra SK, Thoret S, Bougeret C, Kozielski F, Guillou C.. (2016) New MKLP-2 inhibitors in the paprotrain series: Design, synthesis and biological evaluations., 24 (4): [PMID:26778612] [10.1016/j.bmc.2015.12.042] |
Source
Source(1):