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ID: ALA2145386
Max Phase: Preclinical
Molecular Formula: C15H16N4O2
Molecular Weight: 284.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)C(=O)c1ncn2c1c(O)nc1ccccc12
Standard InChI: InChI=1S/C15H16N4O2/c1-3-18(4-2)15(21)12-13-14(20)17-10-7-5-6-8-11(10)19(13)9-16-12/h5-9H,3-4H2,1-2H3,(H,17,20)
Standard InChI Key: KVUZRPBBVOQYAU-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
Associated Targets(non-human)
ATP-dependent Clp protease proteolytic subunit 20705 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: 284.32 | Molecular Weight (Monoisotopic): 284.1273 | AlogP: 2.07 | #Rotatable Bonds: 3 |
| Polar Surface Area: 70.73 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.48 | CX Basic pKa: 2.92 | CX LogP: 1.29 | CX LogD: 1.29 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.80 | Np Likeness Score: -1.48 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):