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ID: ALA3212668
Max Phase: Preclinical
Molecular Formula: C15H17N3O4
Molecular Weight: 303.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(CO/N=C/c2c(C)nc(O)nc2O)cc1
Standard InChI: InChI=1S/C15H17N3O4/c1-3-21-12-6-4-11(5-7-12)9-22-16-8-13-10(2)17-15(20)18-14(13)19/h4-8H,3,9H2,1-2H3,(H2,17,18,19,20)/b16-8+
Standard InChI Key: ODGKTTBIUGWDDN-LZYBPNLTSA-N
Associated Targets(Human)
ATP-dependent DNA helicase Q1 5575 Activities
Nuclear factor erythroid 2-related factor 2 95332 Activities
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Geminin 128009 Activities
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TAR DNA-binding protein 43 40113 Activities
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Associated Targets(non-human)
Beta-lactamase AmpC 62480 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: 303.32 | Molecular Weight (Monoisotopic): 303.1219 | AlogP: 2.15 | #Rotatable Bonds: 6 |
| Polar Surface Area: 97.06 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.52 | CX Basic pKa: | CX LogP: 2.87 | CX LogD: 2.87 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.63 | Np Likeness Score: -0.93 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):