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ID: ALA3272570
Max Phase: Preclinical
Molecular Formula: C12H13N3O3
Molecular Weight: 247.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(NCc2c[nH]c(=O)[nH]c2=O)cc1
Standard InChI: InChI=1S/C12H13N3O3/c1-18-10-4-2-9(3-5-10)13-6-8-7-14-12(17)15-11(8)16/h2-5,7,13H,6H2,1H3,(H2,14,15,16,17)
Standard InChI Key: KWOKTPFARAYLHF-UHFFFAOYSA-N
Associated Targets(non-human)
Plasmodium gallinaceum 527 Activities
Gallus gallus 1187 Activities
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Plasmodium berghei 192651 Activities
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Mus musculus 284745 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: 247.25 | Molecular Weight (Monoisotopic): 247.0957 | AlogP: 0.68 | #Rotatable Bonds: 4 |
| Polar Surface Area: 86.98 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.71 | CX Basic pKa: 5.18 | CX LogP: 0.07 | CX LogD: 0.04 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.74 | Np Likeness Score: -1.00 |
References
| 1. Delia TJ, Scovill JP, Munslow WD, Burckhalter JH.. (1976) Synthesis of 5-substituted aminomethyluracils via the Mannich reaction., 19 (2): [PMID:765460] [10.1021/jm00224a032] |
Source
Source(1):