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ID: ALA1560217
Max Phase: Preclinical
Molecular Formula: C18H13BrF3N3O3S2
Molecular Weight: 520.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1)Nc1ccc(Br)cc1
Standard InChI: InChI=1S/C18H13BrF3N3O3S2/c19-11-3-5-12(6-4-11)23-16(26)7-9-30(27,28)17-24-13(14-2-1-8-29-14)10-15(25-17)18(20,21)22/h1-6,8,10H,7,9H2,(H,23,26)
Standard InChI Key: MDGXWVLZIHZDCE-UHFFFAOYSA-N
Associated Targets(Human)
Cellular tumor antigen p53 48468 Activities
microRNA 21 64692 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Serine/threonine-protein kinase mTOR 13850 Activities
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Vitamin D receptor 26531 Activities
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Chromobox protein homolog 1 92434 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 Activities
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Parathyroid hormone receptor 47172 Activities
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Associated Targets(non-human)
Thioredoxin glutathione reductase 28579 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 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: 520.35 | Molecular Weight (Monoisotopic): 518.9534 | AlogP: 4.79 | #Rotatable Bonds: 6 |
| Polar Surface Area: 89.02 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.19 | CX Basic pKa: | CX LogP: 4.71 | CX LogD: 4.71 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.47 | Np Likeness Score: -2.15 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):