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ID: ALA1649594
Max Phase: Preclinical
Molecular Formula: C5H4O2S
Molecular Weight: 128.15
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1coccc1=S
Standard InChI: InChI=1S/C5H4O2S/c6-4-3-7-2-1-5(4)8/h1-3,6H
Standard InChI Key: PVQRWPNLEMQCSX-UHFFFAOYSA-N
Associated Targets(Human)
MMP2 Tchem Matrix metalloproteinase-2 (6627 Activities)
MMP8 Tchem Matrix metalloproteinase 8 (1942 Activities)
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ALOX5 Tclin Arachidonate 5-lipoxygenase (6568 Activities)
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MMP1 Tchem Matrix metalloproteinase-1 (7046 Activities)
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MMP3 Tchem Matrix metalloproteinase 3 (3433 Activities)
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MMP9 Tchem Matrix metalloproteinase 9 (6779 Activities)
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QPCT Tchem Glutaminyl-peptide cyclotransferase (1121 Activities)
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MMP12 Tchem Matrix metalloproteinase 12 (1130 Activities)
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Associated Targets(non-human)
lef Anthrax lethal factor (7585 Activities)
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PPO2 Tyrosinase (3884 Activities)
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PA Polymerase acidic protein (806 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: 128.15 | Molecular Weight (Monoisotopic): 127.9932 | AlogP: 1.71 | #Rotatable Bonds: 0 |
| Polar Surface Area: 33.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.28 | CX Basic pKa: | CX LogP: 1.23 | CX LogD: 1.23 |
| Aromatic Rings: 1 | Heavy Atoms: 8 | QED Weighted: 0.54 | Np Likeness Score: 0.50 |
References
| 1. Jacobsen JA, Fullagar JL, Miller MT, Cohen SM.. (2011) Identifying chelators for metalloprotein inhibitors using a fragment-based approach., 54 (2): [PMID:21189019] [10.1021/jm101266s] |
| 2. Park E, Song KH, Kim D, Lee M, Van Manh N, Kim H, Hong KB, Lee J, Song JY, Kang S.. (2022) 2-Amino-1,3,4-thiadiazoles as Glutaminyl Cyclases Inhibitors Increase Phagocytosis through Modification of CD47-SIRPα Checkpoint., 13 (9.0): [PMID:36105338] [10.1021/acsmedchemlett.2c00256] |
| 3. Arshad JZ, Hanif M.. (2022) Hydroxypyrone derivatives in drug discovery: from chelation therapy to rational design of metalloenzyme inhibitors., 13 (10.0): [PMID:36325396] [10.1039/d2md00175f] |
Source
Source(1):