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ID: ALA1309232
Max Phase: Preclinical
Molecular Formula: C17H16Cl2N2O4S
Molecular Weight: 415.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)/C(Cl)=C(/Cl)S(=O)(=O)Cc2ccc(C)cc2)cn1
Standard InChI: InChI=1S/C17H16Cl2N2O4S/c1-11-3-5-12(6-4-11)10-26(23,24)16(19)15(18)17(22)21-13-7-8-14(25-2)20-9-13/h3-9H,10H2,1-2H3,(H,21,22)/b16-15+
Standard InChI Key: WYMDXXSMQXLDSI-FOCLMDBBSA-N
Associated Targets(Human)
S1PR2 Tchem Sphingosine 1-phosphate receptor Edg-5 (1593 Activities)
LMNA Tbio Prelamin-A/C (36751 Activities)
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HT-1080 (3966 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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S1PR4 Tclin Sphingosine 1-phosphate receptor Edg-6 (1041 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
microRNA 21 (64692 Activities)
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RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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S1PR1 Tclin Sphingosine 1-phosphate receptor Edg-1 (5806 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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NPSR1 Tchem Neuropeptide S receptor (15785 Activities)
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XBP1 Tchem X-box-binding protein 1 (1001 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 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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HepG2 (196354 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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RGS4 Tchem Regulator of G-protein signaling 4 (13867 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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HSPA5 Tchem 78 kDa glucose-regulated protein (3319 Activities)
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GMNN Tbio Geminin (128009 Activities)
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TP53 Tchem Cellular tumor antigen p53 (48468 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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BRCA1 Tchem Breast cancer type 1 susceptibility protein (15908 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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WRN Tbio Werner syndrome ATP-dependent helicase (8824 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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SNCA Tchem Alpha-synuclein (10960 Activities)
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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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Associated Targets(non-human)
Rorc Nuclear receptor ROR-gamma (89407 Activities)
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TGR Thioredoxin glutathione reductase (28579 Activities)
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NS1 Nonstructural protein 1 (33327 Activities)
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FTL Ferritin light chain (43324 Activities)
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ampC Beta-lactamase AmpC (62480 Activities)
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Luciferin 4-monooxygenase (66902 Activities)
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Ddit3 DNA damage-inducible transcript 3 protein (953 Activities)
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Plasmodium falciparum (966862 Activities)
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dnaB Replicative DNA helicase (4206 Activities)
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HSP40, subfamily A, putative (505 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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recA Protein RecA (2211 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
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SKN7 Transcription factor SKN7 (365 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 |
|---|
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: 415.30 | Molecular Weight (Monoisotopic): 414.0208 | AlogP: 3.60 | #Rotatable Bonds: 6 |
| Polar Surface Area: 85.36 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.73 | CX Basic pKa: 2.04 | CX LogP: 3.70 | CX LogD: 3.70 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.73 | Np Likeness Score: -1.57 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):