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ID: ALA2397712
Max Phase: Preclinical
Molecular Formula: C16H14N2OS
Molecular Weight: 282.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=N\c2nsc3ccc(C)cc23)cc1
Standard InChI: InChI=1S/C16H14N2OS/c1-11-3-8-15-14(9-11)16(18-20-15)17-10-12-4-6-13(19-2)7-5-12/h3-10H,1-2H3/b17-10-
Standard InChI Key: FLTDJJZNXSXWDD-YVLHZVERSA-N
Associated Targets(Human)
WIL2-NS 170 Activities
CCRF-SB 186 Activities
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CCRF-CEM 65223 Activities
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MT4 17854 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: 282.37 | Molecular Weight (Monoisotopic): 282.0827 | AlogP: 4.36 | #Rotatable Bonds: 3 |
| Polar Surface Area: 34.48 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.86 | CX LogD: 4.86 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.67 | Np Likeness Score: -1.34 |
References
| 1. Sztanke K, Maziarka A, Osinka A, Sztanke M.. (2013) An insight into synthetic Schiff bases revealing antiproliferative activities in vitro., 21 (13): [PMID:23673213] [10.1016/j.bmc.2013.04.037] |
Source
Source(1):