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ID: ALA2334468
Max Phase: Preclinical
Molecular Formula: C17H12ClNO2
Molecular Weight: 297.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C=C(NCc2cccc(Cl)c2)C(=O)c2ccccc21
Standard InChI: InChI=1S/C17H12ClNO2/c18-12-5-3-4-11(8-12)10-19-15-9-16(20)13-6-1-2-7-14(13)17(15)21/h1-9,19H,10H2
Standard InChI Key: QAHDNAYXOSOIRU-UHFFFAOYSA-N
Associated Targets(non-human)
HT-22 (3261 Activities)
Pgam5 Serine/threonine-protein phosphatase PGAM5, mitochondrial (3 Activities)
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Mus musculus (284745 Activities)
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Dnm1l Dynamin-1-like protein (3 Activities)
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Molecule Features
| Natural Product: Yes | 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: 297.74 | Molecular Weight (Monoisotopic): 297.0557 | AlogP: 3.39 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.17 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.10 | CX LogD: 3.10 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.94 | Np Likeness Score: -0.17 |
References
| 1. Josey BJ, Inks ES, Wen X, Chou CJ.. (2013) Structure-activity relationship study of vitamin k derivatives yields highly potent neuroprotective agents., 56 (3): [PMID:23327468] [10.1021/jm301485d] |
Source
Source(1):