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ID: ALA3213378
Max Phase: Preclinical
Molecular Formula: C18H18N4O2
Molecular Weight: 322.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\NC(=O)Cc1c(C)n[nH]c1O)c1ccc2ccccc2c1
Standard InChI: InChI=1S/C18H18N4O2/c1-11(14-8-7-13-5-3-4-6-15(13)9-14)19-21-17(23)10-16-12(2)20-22-18(16)24/h3-9H,10H2,1-2H3,(H,21,23)(H2,20,22,24)/b19-11+
Standard InChI Key: FRTQJQBGMVOXDM-YBFXNURJSA-N
Associated Targets(Human)
Lysosomal alpha-glucosidase 35701 Activities
ATPase family AAA domain-containing protein 5 122566 Activities
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Associated Targets(non-human)
M17 leucyl aminopeptidase 931 Activities
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Beta-lactamase AmpC 62480 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: 322.37 | Molecular Weight (Monoisotopic): 322.1430 | AlogP: 2.66 | #Rotatable Bonds: 4 |
| Polar Surface Area: 90.37 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.57 | CX Basic pKa: 2.75 | CX LogP: 1.19 | CX LogD: 0.31 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.51 | Np Likeness Score: -1.51 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):