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ID: ALA581449
Max Phase: Preclinical
Molecular Formula: C17H17NO3
Molecular Weight: 283.33
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): GNF-Pf-3060
Synonyms from Alternative Forms(1):
Canonical SMILES: CCCc1ccc(C(=O)NC(=O)c2ccccc2O)cc1
Standard InChI: InChI=1S/C17H17NO3/c1-2-5-12-8-10-13(11-9-12)16(20)18-17(21)14-6-3-4-7-15(14)19/h3-4,6-11,19H,2,5H2,1H3,(H,18,20,21)
Standard InChI Key: SPAOHXQOULUUSP-UHFFFAOYSA-N
Associated Targets(Human)
Huh-7 12904 Activities
MCOLN3 protein 319 Activities
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Histone-lysine N-methyltransferase MLL 17327 Activities
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Ras-related protein Rab-9A 22488 Activities
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Niemann-Pick C1 protein 18985 Activities
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DNA polymerase beta 23632 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 1031 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Alpha-synuclein 10960 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Nonstructural protein 1 33327 Activities
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Ion channel NompC 277 Activities
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Plasmodium yoelii 6656 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Luciferin 4-monooxygenase 66902 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: 283.33 | Molecular Weight (Monoisotopic): 283.1208 | AlogP: 2.91 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.03 | CX Basic pKa: | CX LogP: 4.42 | CX LogD: 4.32 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.85 | Np Likeness Score: -0.66 |
References
| 1. Plouffe D, Brinker A, McNamara C, Henson K, Kato N, Kuhen K, Nagle A, Adrián F, Matzen JT, Anderson P, Nam TG, Gray NS, Chatterjee A, Janes J, Yan SF, Trager R, Caldwell JS, Schultz PG, Zhou Y, Winzeler EA.. (2008) In silico activity profiling reveals the mechanism of action of antimalarials discovered in a high-throughput screen., 105 (26): [PMID:18579783] [10.1073/pnas.0802982105] |
| 2. PubChem BioAssay data set, |
| 3. Meister S, Plouffe DM, Kuhen KL, Bonamy GM, Wu T, Barnes SW, Bopp SE, Borboa R, Bright AT, Che J, Cohen S, Dharia NV, Gagaring K, Gettayacamin M, Gordon P, Groessl T, Kato N, Lee MC, McNamara CW, Fidock DA, Nagle A, Nam TG, Richmond W, Roland J, Rottmann M, Zhou B, Froissard P, Glynne RJ, Mazier D, Sattabongkot J, Schultz PG, Tuntland T, Walker JR, Zhou Y, Chatterjee A, Diagana TT, Winzeler EA.. (2011) Imaging of Plasmodium liver stages to drive next-generation antimalarial drug discovery., 334 (6061): [PMID:22096101] [10.1126/science.1211936] |
Source
Source(2):