| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5197440
Max Phase: Preclinical
Molecular Formula: C15H10N2OS
Molecular Weight: 266.32
Associated Items:
Representations
Canonical SMILES: C#CCNC(=O)c1csc(C#Cc2ccccc2)n1
Standard InChI: InChI=1S/C15H10N2OS/c1-2-10-16-15(18)13-11-19-14(17-13)9-8-12-6-4-3-5-7-12/h1,3-7,11H,10H2,(H,16,18)
Standard InChI Key: JQHSNGAYMGQOBE-UHFFFAOYSA-N
Associated Targets(Human)
HCT-116 (91556 Activities)
NCI-H522 (44358 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 266.32 | Molecular Weight (Monoisotopic): 266.0514 | AlogP: 1.91 | #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: 2.82 | CX LogD: 2.82 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.84 | Np Likeness Score: -1.55 |
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):