| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1904649
Max Phase: Preclinical
Molecular Formula: C22H25ClFN5O2S2
Molecular Weight: 510.06
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCN(CCC)S(=O)(=O)c1ccc2[nH]cc(/C=N/NC(=S)Nc3ccc(F)c(Cl)c3)c2c1
Standard InChI: InChI=1S/C22H25ClFN5O2S2/c1-3-9-29(10-4-2)33(30,31)17-6-8-21-18(12-17)15(13-25-21)14-26-28-22(32)27-16-5-7-20(24)19(23)11-16/h5-8,11-14,25H,3-4,9-10H2,1-2H3,(H2,27,28,32)/b26-14+
Standard InChI Key: DMOAENIHGHCOIS-VULFUBBASA-N
Associated Targets(Human)
Sentrin-specific protease 8 1687 Activities
Sentrin-specific protease 7 1073 Activities
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Sentrin-specific protease 6 1074 Activities
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Caspase-3 3632 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: 510.06 | Molecular Weight (Monoisotopic): 509.1122 | AlogP: 5.09 | #Rotatable Bonds: 9 |
| Polar Surface Area: 89.59 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.40 | CX Basic pKa: 0.86 | CX LogP: 5.56 | CX LogD: 5.56 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.21 | Np Likeness Score: -2.41 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):