ID: ALA3753970
Chembl Id: CHEMBL3753970
PubChem CID: 49854744
Max Phase: Preclinical
Molecular Formula: C17H13N3O
Molecular Weight: 275.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2c(/C(C#N)=C/c3cccnc3)c[nH]c2c1
Standard InChI: InChI=1S/C17H13N3O/c1-21-14-4-5-15-16(11-20-17(15)8-14)13(9-18)7-12-3-2-6-19-10-12/h2-8,10-11,20H,1H3/b13-7+
Standard InChI Key: CQUMKBITGRWZRV-NTUHNPAUSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 275.31 | Molecular Weight (Monoisotopic): 275.1059 | AlogP: 3.64 | #Rotatable Bonds: 3 |
| 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: 4.76 | CX LogP: 2.75 | CX LogD: 2.75 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.74 | Np Likeness Score: -1.02 |
| 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] |
| 2. Labrière C, Lozach O, Blairvacq M, Meijer L, Guillou C.. (2016) Further investigation of Paprotrain: Towards the conception of selective and multi-targeted CNS kinase inhibitors., 124 [PMID:27676471] [10.1016/j.ejmech.2016.08.069] |
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