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ID: ALA3436744
Max Phase: Preclinical
Molecular Formula: C18H23N3O3S
Molecular Weight: 361.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1c(C(=O)NCC2CCS(=O)(=O)C2)cnn1-c1ccc(C)cc1
Standard InChI: InChI=1S/C18H23N3O3S/c1-3-17-16(11-20-21(17)15-6-4-13(2)5-7-15)18(22)19-10-14-8-9-25(23,24)12-14/h4-7,11,14H,3,8-10,12H2,1-2H3,(H,19,22)
Standard InChI Key: YXMHCLYTZNISTL-UHFFFAOYSA-N
Associated Targets(Human)
HepG2-CD81 19978 Activities
HepG2 196354 Activities
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AMP-activated protein kinase, AMPK 12273 Activities
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Sialic acid-binding Ig-like lectin 9 9261 Activities
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Arginase-2, mitochondrial 9289 Activities
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Associated Targets(non-human)
Methionyl-tRNA synthetase, putative 70331 Activities
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Plasmodium berghei 192651 Activities
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Plasmodium falciparum 966862 Activities
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Protein translocase subunit SecA 8905 Activities
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Aspartate--tRNA(Asp/Asn) ligase 8874 Activities
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Tyrosyl-tRNA synthetase, putative 17754 Activities
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Trypanosoma cruzi 99888 Activities
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Trypanosoma brucei 78846 Activities
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Leishmania donovani 89745 Activities
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Lysine--tRNA ligase 69390 Activities
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ClpP1P2 69291 Activities
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Polyketide synthase Pks13 67344 Activities
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Tryptophan--tRNA ligase 65646 Activities
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Chromo domain-containing protein 1 9137 Activities
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Proteasome subunit beta 9119 Activities
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Ubiquitin-activating enzyme e1, putative 9165 Activities
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Mycobacterium tuberculosis 203094 Activities
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Histidine--tRNA ligase 69951 Activities
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Histidine--tRNA ligase 68896 Activities
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Coenzyme A biosynthesis bifunctional protein CoaBC 68296 Activities
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Shiga toxin 2 8579 Activities
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Wolbachia pipientis 48835 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: 361.47 | Molecular Weight (Monoisotopic): 361.1460 | AlogP: 1.91 | #Rotatable Bonds: 5 |
| Polar Surface Area: 81.06 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.57 | CX Basic pKa: 1.12 | CX LogP: 1.27 | CX LogD: 1.27 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.88 | Np Likeness Score: -2.34 |
References
| 1. University of Dundee Gates Library Compound Collection, [10.6019/CHEMBL3436366] |
| 2. University of Dundee, Gates Library screen for HepG2 cell viability., [10.6019/CHEMBL3507680] |
| 3. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
| 4. 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] |
| 5. Abraham, Matthew et al. (2020) Probing the Open Global Health Chemical Diversity Library for Multistage-Active Starting Points for Next-Generation Antimalarials, 6 (4): [PMID:32078764] [10.1021/acsinfecdis.9b00482] |
Source
Source(2):