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ID: ALA1316595
Max Phase: Preclinical
Molecular Formula: C22H18N2O2S2
Molecular Weight: 406.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(CSc2nc(-c3cccs3)c3c(c2C(=O)O)CCCC3)cc1
Standard InChI: InChI=1S/C22H18N2O2S2/c23-12-14-7-9-15(10-8-14)13-28-21-19(22(25)26)16-4-1-2-5-17(16)20(24-21)18-6-3-11-27-18/h3,6-11H,1-2,4-5,13H2,(H,25,26)
Standard InChI Key: MSPMNEMWIHPQQP-UHFFFAOYSA-N
Associated Targets(Human)
HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)
CASP7 Tchem Caspase-7 (3146 Activities)
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TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)
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OGT Tchem UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit (206 Activities)
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GALK1 Tbio Galactokinase (959 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: 406.53 | Molecular Weight (Monoisotopic): 406.0810 | AlogP: 5.55 | #Rotatable Bonds: 5 |
| Polar Surface Area: 73.98 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.69 | CX Basic pKa: 1.64 | CX LogP: 6.38 | CX LogD: 3.06 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.56 | Np Likeness Score: -1.55 |
References
| 1. PubChem BioAssay data set, |
| 2. Tedaldi L, Wagner GK. (2014) Beyond substrate analogues: new inhibitor chemotypes for glycosyltransferases, 5 (8): [10.1039/C4MD00086B] |
| 3. (2013) Galactokinase inhibitors, |
Source
Source(3):