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ID: ALA1256814
Max Phase: Preclinical
Molecular Formula: C19H18ClNO3
Molecular Weight: 343.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccc(Cl)cc1
Standard InChI: InChI=1S/C19H18ClNO3/c1-12-16(10-19(22)23)17-9-15(24-2)7-8-18(17)21(12)11-13-3-5-14(20)6-4-13/h3-9H,10-11H2,1-2H3,(H,22,23)
Standard InChI Key: ZCEPWIDYPWMCOY-UHFFFAOYSA-N
Associated Targets(Human)
LMNA Tbio Prelamin-A/C (36751 Activities)
NFKB1 Tclin Nuclear factor NF-kappa-B p105 subunit (1459 Activities)
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TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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HIF1A Tchem Hypoxia-inducible factor 1 alpha (6027 Activities)
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PMP22 Tbio Peripheral myelin protein 22 (699 Activities)
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PKM Tchem Pyruvate kinase isozymes M1/M2 (14841 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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GNAI1 Tbio Guanine nucleotide-binding protein G(i) subunit alpha-1/Regulator of G-protein signaling 12 (61 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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APOBEC3G Tchem DNA dC->dU-editing enzyme APOBEC-3G (12481 Activities)
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ARSA Tbio Cerebroside-sulfatase (655 Activities)
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Associated Targets(non-human)
Plasmodium falciparum (966862 Activities)
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Cruzipain (33337 Activities)
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NS1 Nonstructural protein 1 (33327 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 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: 343.81 | Molecular Weight (Monoisotopic): 343.0975 | AlogP: 4.29 | #Rotatable Bonds: 5 |
| Polar Surface Area: 51.46 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.28 | CX Basic pKa: | CX LogP: 4.30 | CX LogD: 1.32 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.75 | Np Likeness Score: -0.92 |
References
| 1. Diamandis P, Wildenhain J, Clarke ID, Sacher AG, Graham J, Bellows DS, Ling EK, Ward RJ, Jamieson LG, Tyers M, Dirks PB.. (2007) Chemical genetics reveals a complex functional ground state of neural stem cells., 3 (5): [PMID:17417631] [10.1038/nchembio873] |
| 2. Yuan J, Johnson RL, Huang R, Wichterman J, Jiang H, Hayton K, Fidock DA, Wellems TE, Inglese J, Austin CP, Su XZ.. (2009) Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum., 5 (10): [PMID:19734910] [10.1038/nchembio.215] |
| 3. PubChem BioAssay data set, |
| 4. PubChem BioAssay data set, |
| 5. PubChem BioAssay data set, |
| 6. PubChem BioAssay data set, |
| 7. PubChem BioAssay data set, |
Source
Source(2):