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ID: ALA352441
Max Phase: Preclinical
Molecular Formula: C21H21ClN4O3
Molecular Weight: 412.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCOC(=O)OCc2ccccc2)n1
Standard InChI: InChI=1S/C21H21ClN4O3/c22-16-9-4-8-15(12-16)18-17(25-20(24)26-19(18)23)10-5-11-28-21(27)29-13-14-6-2-1-3-7-14/h1-4,6-9,12H,5,10-11,13H2,(H4,23,24,25,26)
Standard InChI Key: JRNLGRIRDACEEA-UHFFFAOYSA-N
Associated Targets(Human)
KB 17409 Activities
Associated Targets(non-human)
Dihydrofolate reductase 1810 Activities
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Vero 26788 Activities
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Plasmodium falciparum 966862 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: 412.88 | Molecular Weight (Monoisotopic): 412.1302 | AlogP: 4.25 | #Rotatable Bonds: 7 |
| Polar Surface Area: 113.35 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.70 | CX LogP: 4.54 | CX LogD: 4.07 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.44 | Np Likeness Score: -0.61 |
References
| 1. Kamchonwongpaisan S, Quarrell R, Charoensetakul N, Ponsinet R, Vilaivan T, Vanichtanankul J, Tarnchompoo B, Sirawaraporn W, Lowe G, Yuthavong Y.. (2004) Inhibitors of multiple mutants of Plasmodium falciparum dihydrofolate reductase and their antimalarial activities., 47 (3): [PMID:14736247] [10.1021/jm030165t] |
| 2. Prado-Prado FJ, García-Mera X, González-Díaz H.. (2010) Multi-target spectral moment QSAR versus ANN for antiparasitic drugs against different parasite species., 18 (6): [PMID:20185316] [10.1016/j.bmc.2010.01.068] |
Source
Source(1):