The store will not work correctly when cookies are disabled.
ID: ALA3753380
Max Phase: Preclinical
Molecular Formula: C23H17N3O
Molecular Weight: 351.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#C/C(=C\c1cccnc1)c1c[nH]c2ccc(OCc3ccccc3)cc12
Standard InChI: InChI=1S/C23H17N3O/c24-13-19(11-18-7-4-10-25-14-18)22-15-26-23-9-8-20(12-21(22)23)27-16-17-5-2-1-3-6-17/h1-12,14-15,26H,16H2/b19-11+
Standard InChI Key: XKSALERPZXDXPJ-YBFXNURJSA-N
Associated Targets(Human)
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 |
|---|
Properties
| Molecular Weight: 351.41 | Molecular Weight (Monoisotopic): 351.1372 | AlogP: 5.21 | #Rotatable Bonds: 5 |
| Polar Surface Area: 61.70 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.76 | CX LogP: 4.48 | CX LogD: 4.48 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.50 | Np Likeness Score: -1.04 |
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] |
