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ID: ALA3198812
Max Phase: Preclinical
Molecular Formula: C17H21ClN2O2
Molecular Weight: 320.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCCNC1=C(Cl)C(=O)c2ccccc2C1=O
Standard InChI: InChI=1S/C17H21ClN2O2/c1-3-20(4-2)11-7-10-19-15-14(18)16(21)12-8-5-6-9-13(12)17(15)22/h5-6,8-9,19H,3-4,7,10-11H2,1-2H3
Standard InChI Key: FWCXWRNANHZFAU-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 64692 Activities
Ras-related protein Rab-9A 22488 Activities
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Microtubule-associated protein tau 95507 Activities
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Niemann-Pick C1 protein 18985 Activities
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Microphthalmia-associated transcription factor 3197 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Apoptotic protease-activating factor 1 1188 Activities
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DNA polymerase iota 116820 Activities
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A-375 9258 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Histone-lysine N-methyltransferase NSD2 803 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Parathyroid hormone receptor 47172 Activities
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Muscleblind-like protein 1 34431 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Calpain 2 1172 Activities
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Thioredoxin glutathione reductase 28579 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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INS1 2867 Activities
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Aberrant vpr protein 14595 Activities
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Uncharacterized protein Rv1284/MT1322 182 Activities
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Carbonic anhydrase 65 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: 320.82 | Molecular Weight (Monoisotopic): 320.1292 | AlogP: 2.84 | #Rotatable Bonds: 7 |
| Polar Surface Area: 49.41 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.54 | CX LogP: 1.95 | CX LogD: 0.79 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.78 | Np Likeness Score: -0.72 |
References
| 1. PubChem BioAssay data set, |
| 2. Dallaston MA, Rajan S, Chekaiban J, Wibowo M, Cross M, Coster MJ, Davis RA, Hofmann A.. (2017) Dichloro-naphthoquinone as a non-classical inhibitor of the mycobacterial carbonic anhydrase Rv3588c., 8 (6): [PMID:30108843] [10.1039/C7MD00090A] |
Source
Source(2):