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ID: ALA236217
Max Phase: Preclinical
Molecular Formula: C17H24N4O2
Molecular Weight: 316.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1cc(NC2(CCCN)CC2)c2nc(OC)ccc2n1
Standard InChI: InChI=1S/C17H24N4O2/c1-3-23-15-11-13(21-17(8-9-17)7-4-10-18)16-12(19-15)5-6-14(20-16)22-2/h5-6,11H,3-4,7-10,18H2,1-2H3,(H,19,21)
Standard InChI Key: VZSOLFYPPVAKIO-UHFFFAOYSA-N
Associated Targets(non-human)
Plasmodium falciparum (966862 Activities)
Mus musculus (284745 Activities)
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Plasmodium berghei (192651 Activities)
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Plasmodium yoelii nigeriensis (1119 Activities)
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Mastomys coucha (34 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: 316.41 | Molecular Weight (Monoisotopic): 316.1899 | AlogP: 2.72 | #Rotatable Bonds: 8 |
| Polar Surface Area: 82.29 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.20 | CX LogP: 2.17 | CX LogD: -0.43 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.78 | Np Likeness Score: -0.66 |
References
| 1. Zhu S, Zhang Q, Gudise C, Meng L, Wei L, Smith E, Kong Y.. (2007) Synthesis and evaluation of naphthyridine compounds as antimalarial agents., 17 (22): [PMID:17900897] [10.1016/j.bmcl.2007.09.044] |
Source
Source(1):