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ID: ALA396635
Max Phase: Preclinical
Molecular Formula: C16H21F3N4O
Molecular Weight: 342.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(NC(C)(C)CCCN)c2nc(C(F)(F)F)ccc2n1
Standard InChI: InChI=1S/C16H21F3N4O/c1-15(2,7-4-8-20)23-11-9-13(24-3)21-10-5-6-12(16(17,18)19)22-14(10)11/h5-6,9H,4,7-8,20H2,1-3H3,(H,21,23)
Standard InChI Key: BZXMZIBWVCWCND-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: 342.36 | Molecular Weight (Monoisotopic): 342.1667 | AlogP: 3.59 | #Rotatable Bonds: 6 |
| 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: 2.95 | CX LogD: 0.35 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.84 | Np Likeness Score: -0.79 |
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):