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ID: ALA236428
Max Phase: Preclinical
Molecular Formula: C17H21F3N4O
Molecular Weight: 354.38
Molecule Type: Small molecule
Associated Items:
ID: ALA236428
Max Phase: Preclinical
Molecular Formula: C17H21F3N4O
Molecular Weight: 354.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1cc(NC2(CCCN)CC2)c2nc(C(F)(F)F)ccc2n1
Standard InChI: InChI=1S/C17H21F3N4O/c1-2-25-14-10-12(24-16(7-8-16)6-3-9-21)15-11(22-14)4-5-13(23-15)17(18,19)20/h4-5,10H,2-3,6-9,21H2,1H3,(H,22,24)
Standard InChI Key: QYSMZOBQRVUCSN-UHFFFAOYSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 354.38 | Molecular Weight (Monoisotopic): 354.1667 | AlogP: 3.73 | #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: 3.00 | CX LogD: 0.40 |
Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.79 | Np Likeness Score: -0.83 |
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] |
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