| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1627195
Max Phase: Preclinical
Molecular Formula: C18H22N2O3S
Molecular Weight: 346.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)N=[S+](N)([O-])CCc1ccccc1
Standard InChI: InChI=1S/C18H22N2O3S/c1-23-18(21)17(14-16-10-6-3-7-11-16)20-24(19,22)13-12-15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3,(H2-,19,20,22)/t17-,24?/m0/s1
Standard InChI Key: ZPPWQSBMBGHQHK-KEJDIYNNSA-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 |
|---|
Properties
| Molecular Weight: 346.45 | Molecular Weight (Monoisotopic): 346.1351 | AlogP: 2.36 | #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: 8.17 | CX Basic pKa: | CX LogP: 1.74 | CX LogD: 1.67 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.62 | Np Likeness Score: -0.06 |
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):