| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3754004
Max Phase: Preclinical
Molecular Formula: C16H13N3
Molecular Weight: 247.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CC(Cc1cccnc1)c1c[nH]c2ccccc12
Standard InChI: InChI=1S/C16H13N3/c17-9-13(8-12-4-3-7-18-10-12)15-11-19-16-6-2-1-5-14(15)16/h1-7,10-11,13,19H,8H2
Standard InChI Key: RFTOGIFGAIFBAM-UHFFFAOYSA-N
Associated Targets(Human)
Kinesin-like protein KIF20A 148 Activities
KB 17409 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 247.30 | Molecular Weight (Monoisotopic): 247.1109 | AlogP: 3.41 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.47 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.45 | CX Basic pKa: 4.92 | CX LogP: 2.67 | CX LogD: 2.67 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.77 | Np Likeness Score: -0.53 |
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):