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ID: ALA1497295
Max Phase: Preclinical
Molecular Formula: C16H12Cl2N2O
Molecular Weight: 319.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCl)N(c1ccc(Cl)cc1)c1c[nH]c2ccccc12
Standard InChI: InChI=1S/C16H12Cl2N2O/c17-9-16(21)20(12-7-5-11(18)6-8-12)15-10-19-14-4-2-1-3-13(14)15/h1-8,10,19H,9H2
Standard InChI Key: ALZOOYPQGWRTKB-UHFFFAOYSA-N
Associated Targets(Human)
LMNA Tbio Prelamin-A/C (36751 Activities)
HTT Tchem Huntingtin (19182 Activities)
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microRNA 21 (64692 Activities)
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RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)
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NPSR1 Tchem Neuropeptide S receptor (15785 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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XBP1 Tchem X-box-binding protein 1 (1001 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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VDR Tclin Vitamin D receptor (26531 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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HepG2 (196354 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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HEK293 (82097 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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GMNN Tbio Geminin (128009 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)
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Associated Targets(non-human)
Rorc Nuclear receptor ROR-gamma (89407 Activities)
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Hsf1 Heat shock factor protein 1 (5445 Activities)
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TGR Thioredoxin glutathione reductase (28579 Activities)
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Impa1 Inositol monophosphatase 1 (16203 Activities)
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FTL Ferritin light chain (43324 Activities)
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recA Protein RecA (2211 Activities)
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Ddit3 DNA damage-inducible transcript 3 protein (953 Activities)
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ATP-dependent molecular chaperone HSP82 (2186 Activities)
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LMP1 Latent membrane protein 1 (726 Activities)
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dnaB Replicative DNA helicase (4206 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
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Plasmodium falciparum (966862 Activities)
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vpr Aberrant vpr protein (14595 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: 319.19 | Molecular Weight (Monoisotopic): 318.0327 | AlogP: 4.72 | #Rotatable Bonds: 3 |
| Polar Surface Area: 36.10 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.97 | CX LogD: 3.97 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.70 | Np Likeness Score: -0.89 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):