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ID: ALA5209317
Max Phase: Preclinical
Molecular Formula: C9H6N2OS
Molecular Weight: 190.23
Associated Items:
Representations
Canonical SMILES: C#CCNC(=O)c1csc(C#C)n1
Standard InChI: InChI=1S/C9H6N2OS/c1-3-5-10-9(12)7-6-13-8(4-2)11-7/h1-2,6H,5H2,(H,10,12)
Standard InChI Key: ZUSMVNDISWEOQE-UHFFFAOYSA-N
Associated Targets(Human)
GPX4 Tchem Phospholipid hydroperoxide glutathione peroxidase (167 Activities)
HCT-116 (91556 Activities)
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NCI-H522 (44358 Activities)
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GSTO1 Tchem Glutathione transferase omega 1 (164 Activities)
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TXNRD1 Tclin Thioredoxin reductase 1 (99 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 190.23 | Molecular Weight (Monoisotopic): 190.0201 | AlogP: 0.49 | #Rotatable Bonds: 2 |
| Polar Surface Area: 41.99 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.85 | CX LogD: 0.85 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.69 | Np Likeness Score: -1.86 |
References
| 1. Karaj E, Sindi SH, Kuganesan N, Perera L, Taylor W, Tillekeratne LMV.. (2022) Tunable Cysteine-Targeting Electrophilic Heteroaromatic Warheads Induce Ferroptosis., 65 (17.0): [PMID:35984756] [10.1021/acs.jmedchem.2c00909] |
Source
Source(1):