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ID: ALA3753423
Max Phase: Preclinical
Molecular Formula: C20H13N3S
Molecular Weight: 327.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#C/C(=C\c1cccnc1)c1c(-c2ccsc2)[nH]c2ccccc12
Standard InChI: InChI=1S/C20H13N3S/c21-11-16(10-14-4-3-8-22-12-14)19-17-5-1-2-6-18(17)23-20(19)15-7-9-24-13-15/h1-10,12-13,23H/b16-10+
Standard InChI Key: LRXHCCSRHPKQJM-MHWRWJLKSA-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: 327.41 | Molecular Weight (Monoisotopic): 327.0830 | AlogP: 5.36 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.47 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.68 | CX Basic pKa: 4.76 | CX LogP: 4.26 | CX LogD: 4.26 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.52 | Np Likeness Score: -1.50 |
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):