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ID: ALA3272567
Max Phase: Preclinical
Molecular Formula: C11H11N3O2
Molecular Weight: 217.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]cc(CNc2ccccc2)c(=O)[nH]1
Standard InChI: InChI=1S/C11H11N3O2/c15-10-8(7-13-11(16)14-10)6-12-9-4-2-1-3-5-9/h1-5,7,12H,6H2,(H2,13,14,15,16)
Standard InChI Key: OUTTVAPLWYLMGT-UHFFFAOYSA-N
Associated Targets(non-human)
L1210 27553 Activities
Mus musculus 284745 Activities
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Plasmodium gallinaceum 527 Activities
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Gallus gallus 1187 Activities
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Plasmodium berghei 192651 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: 217.23 | Molecular Weight (Monoisotopic): 217.0851 | AlogP: 0.68 | #Rotatable Bonds: 3 |
| Polar Surface Area: 77.75 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.71 | CX Basic pKa: 4.14 | CX LogP: 0.22 | CX LogD: 0.20 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.71 | Np Likeness Score: -1.11 |
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):