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ID: ALA3752442
Max Phase: Preclinical
Molecular Formula: C19H16N2O3
Molecular Weight: 320.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C(\C#N)c2c[nH]c3ccccc23)cc(OC)c1O
Standard InChI: InChI=1S/C19H16N2O3/c1-23-17-8-12(9-18(24-2)19(17)22)7-13(10-20)15-11-21-16-6-4-3-5-14(15)16/h3-9,11,21-22H,1-2H3/b13-7+
Standard InChI Key: UBKDRFYKGRHZRD-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: 320.35 | Molecular Weight (Monoisotopic): 320.1161 | AlogP: 3.95 | #Rotatable Bonds: 4 |
| Polar Surface Area: 78.27 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.88 | CX Basic pKa: | CX LogP: 3.51 | CX LogD: 3.38 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.71 | Np Likeness Score: -0.29 |
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):