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ID: ALA236430
Max Phase: Preclinical
Molecular Formula: C18H23F3N4O
Molecular Weight: 368.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)Oc1cc(NC2(CCCN)CC2)c2nc(C(F)(F)F)ccc2n1
Standard InChI: InChI=1S/C18H23F3N4O/c1-11(2)26-15-10-13(25-17(7-8-17)6-3-9-22)16-12(23-15)4-5-14(24-16)18(19,20)21/h4-5,10-11H,3,6-9,22H2,1-2H3,(H,23,25)
Standard InChI Key: KPYYTDPOFMMDHV-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: 368.40 | Molecular Weight (Monoisotopic): 368.1824 | AlogP: 4.12 | #Rotatable Bonds: 7 |
| Polar Surface Area: 73.06 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.20 | CX LogP: 3.42 | CX LogD: 0.81 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.77 | Np Likeness Score: -0.75 |
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):