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ID: ALA3752665
Max Phase: Preclinical
Molecular Formula: C18H15N3O
Molecular Weight: 289.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2[nH]cc(/C(=C/C#N)Cc3cccnc3)c2c1
Standard InChI: InChI=1S/C18H15N3O/c1-22-15-4-5-18-16(10-15)17(12-21-18)14(6-7-19)9-13-3-2-8-20-11-13/h2-6,8,10-12,21H,9H2,1H3/b14-6+
Standard InChI Key: ICDQHUGUJQCCMX-MKMNVTDBSA-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: 289.34 | Molecular Weight (Monoisotopic): 289.1215 | AlogP: 3.72 | #Rotatable Bonds: 4 |
| Polar Surface Area: 61.70 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.90 | CX LogP: 2.96 | CX LogD: 2.96 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.74 | Np Likeness Score: -0.57 |
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):