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ID: ALA541585
Max Phase: Preclinical
Molecular Formula: C17H18BrCl2NO2
Molecular Weight: 338.23
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): SKF-83565 hydrobromide
Synonyms from Alternative Forms(1):
Canonical SMILES: Br.CN1CCc2c(cc(O)c(O)c2Cl)C(c2cccc(Cl)c2)C1
Standard InChI: InChI=1S/C17H17Cl2NO2.BrH/c1-20-6-5-12-13(8-15(21)17(22)16(12)19)14(9-20)10-3-2-4-11(18)7-10;/h2-4,7-8,14,21-22H,5-6,9H2,1H3;1H
Standard InChI Key: QEWVKGGLZQAOKJ-UHFFFAOYSA-N
Associated Targets(Human)
LMNA Tbio Prelamin-A/C (36751 Activities)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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PMP22 Tbio Peripheral myelin protein 22 (699 Activities)
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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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MPHOSPH8 Tbio M-phase phosphoprotein 8 (656 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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Associated Targets(non-human)
Canis familiaris (36305 Activities)
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Rattus norvegicus (775804 Activities)
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Plasmodium falciparum (966862 Activities)
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FTL Ferritin light chain (43324 Activities)
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Cruzipain (33337 Activities)
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nfo Endonuclease 4 (425 Activities)
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Impa1 Inositol monophosphatase 1 (16203 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
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groL GroEL/GroES (1042 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: 338.23 | Molecular Weight (Monoisotopic): 337.0636 | AlogP: 4.02 | #Rotatable Bonds: 1 |
| Polar Surface Area: 43.70 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.52 | CX Basic pKa: 7.56 | CX LogP: 3.90 | CX LogD: 3.72 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.77 | Np Likeness Score: 0.22 |
References
| 1. Pfeiffer FR, Wilson JW, Weinstock J, Kuo GY, Chambers PA, Holden KG, Hahn RA, Wardell JR, Tobia AJ, Setler PE, Sarau HM.. (1982) Dopaminergic activity of substituted 6-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepines., 25 (4): [PMID:7069713] [10.1021/jm00346a005] |
| 2. 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] |
| 3. 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] |
| 4. PubChem BioAssay data set, |
| 5. Stevens M, Abdeen S, Salim N, Ray AM, Washburn A, Chitre S, Sivinski J, Park Y, Hoang QQ, Chapman E, Johnson SM.. (2019) HSP60/10 chaperonin systems are inhibited by a variety of approved drugs, natural products, and known bioactive molecules., 29 (9): [PMID:30852084] [10.1016/j.bmcl.2019.02.028] |
Source
Source(2):