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ID: ALA1162436
Max Phase: Preclinical
Molecular Formula: C18H15NO3S
Molecular Weight: 325.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(/C=C(\CC(=O)O)c2nc3ccccc3s2)c1
Standard InChI: InChI=1S/C18H15NO3S/c1-22-14-6-4-5-12(10-14)9-13(11-17(20)21)18-19-15-7-2-3-8-16(15)23-18/h2-10H,11H2,1H3,(H,20,21)/b13-9+
Standard InChI Key: INZMANTZZFBIJO-UKTHLTGXSA-N
Associated Targets(Human)
LMNA Tbio Prelamin-A/C (36751 Activities)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
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SNCA Tchem Alpha-synuclein (10960 Activities)
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GLO1 Tchem Glyoxalase I (402 Activities)
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Associated Targets(non-human)
Trans-sialidase (51 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: 325.39 | Molecular Weight (Monoisotopic): 325.0773 | AlogP: 4.32 | #Rotatable Bonds: 5 |
| Polar Surface Area: 59.42 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.54 | CX Basic pKa: 1.97 | CX LogP: 4.10 | CX LogD: 1.32 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.76 | Np Likeness Score: -0.99 |
References
| 1. Neres J, Brewer ML, Ratier L, Botti H, Buschiazzo A, Edwards PN, Mortenson PN, Charlton MH, Alzari PM, Frasch AC, Bryce RA, Douglas KT.. (2009) Discovery of novel inhibitors of Trypanosoma cruzi trans-sialidase from in silico screening., 19 (3): [PMID:19144516] [10.1016/j.bmcl.2008.12.065] |
| 2. PubChem BioAssay data set, |
| 3. Azuma M, Inoue M, Nishida A, Akahane H, Kitajima M, Natani S, Chimori R, Yoshimori A, Mano Y, Uchiro H, Tanuma SI, Takasawa R.. (2021) Addition of hydrophobic side chains improve the apoptosis inducibility of the human glyoxalase I inhibitor, TLSC702., 40 [PMID:33711442] [10.1016/j.bmcl.2021.127918] |
Source
Source(2):