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ID: ALA1874339
Max Phase: Preclinical
Molecular Formula: C13H11ClN2O
Molecular Weight: 246.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: ONC(=Nc1ccc(Cl)cc1)c1ccccc1
Standard InChI: InChI=1S/C13H11ClN2O/c14-11-6-8-12(9-7-11)15-13(16-17)10-4-2-1-3-5-10/h1-9,17H,(H,15,16)
Standard InChI Key: KJQNTRAJCGCQSE-UHFFFAOYSA-N
Associated Targets(Human)
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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PLCG1 Tchem Phospholipase C-gamma-1 (184 Activities)
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PLCB3 Tbio Phospholipase C-beta-3 (157 Activities)
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Associated Targets(non-human)
Plasmodium falciparum (966862 Activities)
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vpr Aberrant vpr protein (14595 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
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Properties
| Molecular Weight: 246.70 | Molecular Weight (Monoisotopic): 246.0560 | AlogP: 3.40 | #Rotatable Bonds: 2 |
| Polar Surface Area: 44.62 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.84 | CX LogP: 3.61 | CX LogD: 3.51 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.48 | Np Likeness Score: -1.04 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):