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ID: ALA2397706
Max Phase: Preclinical
Molecular Formula: C15H12N2O2S
Molecular Weight: 284.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(/C=N\c2nsc3ccccc23)c1O
Standard InChI: InChI=1S/C15H12N2O2S/c1-19-12-7-4-5-10(14(12)18)9-16-15-11-6-2-3-8-13(11)20-17-15/h2-9,18H,1H3/b16-9-
Standard InChI Key: VHVPTQFEHXIWHV-SXGWCWSVSA-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: 284.34 | Molecular Weight (Monoisotopic): 284.0619 | AlogP: 3.76 | #Rotatable Bonds: 3 |
| Polar Surface Area: 54.71 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.31 | CX Basic pKa: | CX LogP: 4.05 | CX LogD: 4.04 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.74 | Np Likeness Score: -1.03 |
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):