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ID: ALA3754437
Max Phase: Preclinical
Molecular Formula: C18H13N3O2
Molecular Weight: 303.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2[nH]cc(C(=O)/C(C#N)=C/c3cccnc3)c2c1
Standard InChI: InChI=1S/C18H13N3O2/c1-23-14-4-5-17-15(8-14)16(11-21-17)18(22)13(9-19)7-12-3-2-6-20-10-12/h2-8,10-11,21H,1H3/b13-7+
Standard InChI Key: DPYJITWSCLUVQC-NTUHNPAUSA-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: 303.32 | Molecular Weight (Monoisotopic): 303.1008 | AlogP: 3.36 | #Rotatable Bonds: 4 |
| Polar Surface Area: 78.77 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.31 | CX Basic pKa: 4.74 | CX LogP: 2.43 | CX LogD: 2.42 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.46 | Np Likeness Score: -0.85 |
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):