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ID: ALA1544450
Max Phase: Preclinical
Molecular Formula: C16H12N2O4
Molecular Weight: 296.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)COC(=O)c1ccc2noc(-c3ccccc3)c2c1
Standard InChI: InChI=1S/C16H12N2O4/c17-14(19)9-21-16(20)11-6-7-13-12(8-11)15(22-18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H2,17,19)
Standard InChI Key: GKUSMAZLFFQUOB-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 (64692 Activities)
NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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GMNN Tbio Geminin (128009 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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BRCA1 Tchem Breast cancer type 1 susceptibility protein (15908 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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Associated Targets(non-human)
TGR Thioredoxin glutathione reductase (28579 Activities)
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Plasmodium falciparum (966862 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: 296.28 | Molecular Weight (Monoisotopic): 296.0797 | AlogP: 2.14 | #Rotatable Bonds: 4 |
| Polar Surface Area: 95.42 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.95 | CX LogD: 1.95 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.74 | Np Likeness Score: -1.15 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):