| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1627194
Max Phase: Preclinical
Molecular Formula: C17H20N2O3S
Molecular Weight: 332.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[S+]([O-])(CCc1ccccc1)=NCC(=O)OCc1ccccc1
Standard InChI: InChI=1S/C17H20N2O3S/c18-23(21,12-11-15-7-3-1-4-8-15)19-13-17(20)22-14-16-9-5-2-6-10-16/h1-10H,11-14H2,(H2-,18,19,21)
Standard InChI Key: QRAWGLCAACNYQH-UHFFFAOYSA-N
Associated Targets(non-human)
Pepsin A 436 Activities
Human immunodeficiency virus type 1 protease 9113 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 332.43 | Molecular Weight (Monoisotopic): 332.1195 | AlogP: 2.31 | #Rotatable Bonds: 7 |
| Polar Surface Area: 87.74 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.08 | CX Basic pKa: | CX LogP: 1.24 | CX LogD: 1.15 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.62 | Np Likeness Score: -0.19 |
References
| 1. Cathers BE, Schloss JV.. (1999) The sulfonimidamide as a novel transition state analog for aspartic acid and metallo proteases., 9 (11): [PMID:10386929] [10.1016/s0960-894x(99)00241-3] |
Source
Source(1):