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ID: ALA3272565
Max Phase: Preclinical
Molecular Formula: C11H17N3O2
Molecular Weight: 223.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]cc(CNC2CCCCC2)c(=O)[nH]1
Standard InChI: InChI=1S/C11H17N3O2/c15-10-8(7-13-11(16)14-10)6-12-9-4-2-1-3-5-9/h7,9,12H,1-6H2,(H2,13,14,15,16)
Standard InChI Key: YQEHJVVYEFUKGQ-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: 223.28 | Molecular Weight (Monoisotopic): 223.1321 | AlogP: 0.49 | #Rotatable Bonds: 3 |
| Polar Surface Area: 77.75 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.50 | CX Basic pKa: 9.56 | CX LogP: -0.63 | CX LogD: -1.55 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.70 | Np Likeness Score: -0.69 |
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):