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ID: ALA2136341
Max Phase: Preclinical
Molecular Formula: C13H14N2O2
Molecular Weight: 230.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CCc2ccc(NC(=O)C3CC3)cc2N1
Standard InChI: InChI=1S/C13H14N2O2/c16-12-6-4-8-3-5-10(7-11(8)15-12)14-13(17)9-1-2-9/h3,5,7,9H,1-2,4,6H2,(H,14,17)(H,15,16)
Standard InChI Key: YYQWWRQHWDKWGS-UHFFFAOYSA-N
Associated Targets(Human)
Transcriptional regulator ERG 5589 Activities
TAR DNA-binding protein 43 40113 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 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: 230.27 | Molecular Weight (Monoisotopic): 230.1055 | AlogP: 1.92 | #Rotatable Bonds: 2 |
| Polar Surface Area: 58.20 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.38 | CX Basic pKa: | CX LogP: 1.53 | CX LogD: 1.53 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.82 | Np Likeness Score: -1.35 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):