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ID: ALA3274622
Max Phase: Preclinical
Molecular Formula: C14H17NO
Molecular Weight: 215.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N1CC2(CCCC2)c2ccccc21
Standard InChI: InChI=1S/C14H17NO/c1-11(16)15-10-14(8-4-5-9-14)12-6-2-3-7-13(12)15/h2-3,6-7H,4-5,8-10H2,1H3
Standard InChI Key: WWXGSKCMGUTIOD-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
Associated Targets(non-human)
Glycine receptor subunit alpha-1 65 Activities
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Mus musculus 284745 Activities
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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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Lysine--tRNA ligase 69390 Activities
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Leishmania donovani 89745 Activities
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ClpP1P2 69291 Activities
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Polyketide synthase Pks13 67344 Activities
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Histidine--tRNA ligase 69951 Activities
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Histidine--tRNA ligase 68896 Activities
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Mycobacterium tuberculosis 203094 Activities
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Trypanosoma brucei 78846 Activities
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Tryptophan--tRNA ligase 65646 Activities
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Coenzyme A biosynthesis bifunctional protein CoaBC 68296 Activities
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Trypanosoma cruzi 99888 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: 215.30 | Molecular Weight (Monoisotopic): 215.1310 | AlogP: 2.86 | #Rotatable Bonds: 0 |
| Polar Surface Area: 20.31 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.28 | CX LogD: 2.28 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.65 | Np Likeness Score: -0.06 |
References
| 1. Hershenson FM, Prodan KA, Kochman RL, Bloss JL, Mackerer CR.. (1977) Synthesis of beta-spiro[pyrrolidinoindolines], their binding to the glycine receptor, and in vivo biological acitivity., 20 (11): [PMID:199727] [10.1021/jm00221a016] |
| 2. University of Dundee Gates Library Compound Collection, [10.6019/CHEMBL3436366] |
| 3. University of Dundee, Gates Library screen for HepG2 cell viability., [10.6019/CHEMBL3507680] |
| 4. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
| 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(3):