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ID: ALA1371816
Max Phase: Preclinical
Molecular Formula: C24H17ClN2O4
Molecular Weight: 432.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#C/C(=C\c1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)Nc1cccc(C(=O)O)c1
Standard InChI: InChI=1S/C24H17ClN2O4/c25-20-8-4-17(5-9-20)15-31-22-10-6-16(7-11-22)12-19(14-26)23(28)27-21-3-1-2-18(13-21)24(29)30/h1-13H,15H2,(H,27,28)(H,29,30)/b19-12+
Standard InChI Key: QXRVNDCFCHMEAR-XDHOZWIPSA-N
Associated Targets(Human)
microRNA 21 (64692 Activities)
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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POLB Tchem DNA polymerase beta (23632 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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PTPN22 Tchem Hematopoietic cell protein-tyrosine phosphatase 70Z-PEP (1215 Activities)
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KAT2A Tchem Histone acetyltransferase GCN5 (14285 Activities)
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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
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PTPN12 Tchem Protein-tyrosine phosphatase G1 (132 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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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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PTPN7 Tchem Protein-tyrosine phosphatase LC-PTP (886 Activities)
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APAF1 Tchem Apoptotic protease-activating factor 1 (1188 Activities)
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FEN1 Tchem Flap endonuclease 1 (12055 Activities)
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RGS4 Tchem Regulator of G-protein signaling 4 (13867 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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HEK293 (82097 Activities)
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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)
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GMNN Tbio Geminin (128009 Activities)
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WRN Tbio Werner syndrome ATP-dependent helicase (8824 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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Associated Targets(non-human)
NS1 Nonstructural protein 1 (33327 Activities)
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Hsf1 Heat shock factor protein 1 (5445 Activities)
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Plasmodium falciparum (966862 Activities)
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Phosphoglycerate kinase, glycosomal (2184 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: 432.86 | Molecular Weight (Monoisotopic): 432.0877 | AlogP: 5.16 | #Rotatable Bonds: 7 |
| Polar Surface Area: 99.42 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.92 | CX Basic pKa: | CX LogP: 5.21 | CX LogD: 2.01 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.40 | Np Likeness Score: -1.16 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):