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ID: ALA3360522
Max Phase: Preclinical
Molecular Formula: C21H16N4O5S
Molecular Weight: 436.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NOCc1ccccc1)c1ccc(CSc2ccc([N+](=O)[O-])c3nonc23)cc1
Standard InChI: InChI=1S/C21H16N4O5S/c26-21(24-29-12-14-4-2-1-3-5-14)16-8-6-15(7-9-16)13-31-18-11-10-17(25(27)28)19-20(18)23-30-22-19/h1-11H,12-13H2,(H,24,26)
Standard InChI Key: YHACPSGETGQJRN-UHFFFAOYSA-N
Associated Targets(Human)
Glutathione S-transferase Pi 449 Activities
Glutathione S-transferase Mu 2 77 Activities
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U2OS 164939 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: 436.45 | Molecular Weight (Monoisotopic): 436.0841 | AlogP: 4.28 | #Rotatable Bonds: 8 |
| Polar Surface Area: 120.39 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.54 | CX Basic pKa: | CX LogP: 4.46 | CX LogD: 4.46 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.25 | Np Likeness Score: -1.62 |
References
| 1. Rotili D, De Luca A, Tarantino D, Pezzola S, Forgione M, Morozzo Della Rocca B, Falconi M, Mai A, Caccuri AM.. (2015) Synthesis and structure--activity relationship of new cytotoxic agents targeting human glutathione-S-transferases., 89 [PMID:25462236] [10.1016/j.ejmech.2014.10.033] |
Source
Source(1):