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ID: ALA560073
Max Phase: Preclinical
Molecular Formula: C21H16FN3O2S
Molecular Weight: 393.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)c1ccc(F)cc1
Standard InChI: InChI=1S/C21H16FN3O2S/c22-17-10-8-16(9-11-17)18(26)14-28-21-24-23-20(19-7-4-12-27-19)25(21)13-15-5-2-1-3-6-15/h1-12H,13-14H2
Standard InChI Key: OZTGQDLSVFQODS-UHFFFAOYSA-N
Associated Targets(Human)
Carboxypeptidase B 100 Activities
ATP-dependent DNA helicase Q1 5575 Activities
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Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
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microRNA 21 64692 Activities
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Ras-related protein Rab-9A 22488 Activities
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Thyroid stimulating hormone receptor 29986 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Arachidonate 15-lipoxygenase 7108 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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DNA polymerase beta 23632 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Cellular tumor antigen p53 48468 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Carboxypeptidase A1 174 Activities
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Carboxypeptidase B 26 Activities
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Thioredoxin glutathione reductase 28579 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Nonstructural protein 1 33327 Activities
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Ferritin light chain 43324 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Luciferin 4-monooxygenase 66902 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: 393.44 | Molecular Weight (Monoisotopic): 393.0947 | AlogP: 4.70 | #Rotatable Bonds: 7 |
| Polar Surface Area: 60.92 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.58 | CX Basic pKa: 0.35 | CX LogP: 4.30 | CX LogD: 4.30 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.34 | Np Likeness Score: -2.37 |
References
| 1. Fernández D, Avilés FX, Vendrell J.. (2009) A new type of five-membered heterocyclic inhibitors of basic metallocarboxypeptidases., 44 (8): [PMID:19386397] [10.1016/j.ejmech.2009.03.034] |
| 2. PubChem BioAssay data set, |
Source
Source(2):