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ID: ALA1345263
Max Phase: Preclinical
Molecular Formula: C21H20ClFN2
Molecular Weight: 354.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Fc1ccc(C(CCNCc2ccccn2)c2ccc(Cl)cc2)cc1
Standard InChI: InChI=1S/C21H20ClFN2/c22-18-8-4-16(5-9-18)21(17-6-10-19(23)11-7-17)12-14-24-15-20-3-1-2-13-25-20/h1-11,13,21,24H,12,14-15H2
Standard InChI Key: VJAJIMJRYVDRPO-UHFFFAOYSA-N
Associated Targets(Human)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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HepG2 (196354 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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HEK293 (82097 Activities)
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GMNN Tbio Geminin (128009 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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HepG2-CD81 (19978 Activities)
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Associated Targets(non-human)
TGR Thioredoxin glutathione reductase (28579 Activities)
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Plasmodium falciparum (966862 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
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Plasmodium berghei (192651 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 |
|---|
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: 354.86 | Molecular Weight (Monoisotopic): 354.1299 | AlogP: 5.19 | #Rotatable Bonds: 7 |
| Polar Surface Area: 24.92 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.88 | CX LogP: 5.02 | CX LogD: 3.53 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.59 | Np Likeness Score: -1.51 |
References
| 1. PubChem BioAssay data set, |
| 2. Antonova-Koch Y, Meister S, Abraham M, Luth MR, Ottilie S, Lukens AK, Sakata-Kato T, Vanaerschot M, Owen E, Jado JC, Maher SP, Calla J, Plouffe D, Zhong Y, Chen K, Chaumeau V, Conway AJ, McNamara CW, Ibanez M, Gagaring K, Serrano FN, Eribez K, Taggard CM, Cheung AL, Lincoln C, Ambachew B, Rouillier M, Siegel D, Nosten F, Kyle DE, Gamo FJ, Zhou Y, Llinás M, Fidock DA, Wirth DF, Burrows J, Campo B, Winzeler EA.. (2018) Open-source discovery of chemical leads for next-generation chemoprotective antimalarials., 362 (6419): [PMID:30523084] [10.1126/science.aat9446] |
Source
Source(2):