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ID: ALA1431996
Max Phase: Preclinical
Molecular Formula: C17H15N3O3S
Molecular Weight: 341.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1c(C(=O)NCc2ccco2)sc2nc3c(cc12)C(=O)CCC3
Standard InChI: InChI=1S/C17H15N3O3S/c18-14-11-7-10-12(4-1-5-13(10)21)20-17(11)24-15(14)16(22)19-8-9-3-2-6-23-9/h2-3,6-7H,1,4-5,8,18H2,(H,19,22)
Standard InChI Key: IRDVCTIKJACDIY-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 (64692 Activities)
SMN1 Tchem Survival motor neuron protein (34246 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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ESR2 Tclin Estrogen receptor beta (9272 Activities)
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ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)
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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)
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MCL1 Tchem Induced myeloid leukemia cell differentiation protein Mcl-1 (3820 Activities)
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HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 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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TP53 Tchem Cellular tumor antigen p53 (48468 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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KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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FEN1 Tchem Flap endonuclease 1 (12055 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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POLK Tbio DNA polymerase kappa (8653 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 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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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 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)
TGR Thioredoxin glutathione reductase (28579 Activities)
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Cruzipain (33337 Activities)
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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
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ampC Beta-lactamase AmpC (62480 Activities)
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Eif4e Eukaryotic translation initiation factor 4E (654 Activities)
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Plasmodium falciparum (966862 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 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: 341.39 | Molecular Weight (Monoisotopic): 341.0834 | AlogP: 2.92 | #Rotatable Bonds: 3 |
| Polar Surface Area: 98.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.99 | CX LogD: 1.99 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.76 | Np Likeness Score: -1.88 |
References
| 1. PubChem BioAssay data set, |
| 2. Arabshahi HJ, Leung E, Barker D, Reynisson J. (2014) The development of thieno[2,3-b]pyridine analogues as anticancer agents applying in silico methods, 5 (2): [10.1039/C3MD00320E] |
Source
Source(2):