| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA423778
Max Phase: Preclinical
Molecular Formula: C11H15NOS
Molecular Weight: 209.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@H](CS)Cc1ccccc1
Standard InChI: InChI=1S/C11H15NOS/c1-9(13)12-11(8-14)7-10-5-3-2-4-6-10/h2-6,11,14H,7-8H2,1H3,(H,12,13)/t11-/m0/s1
Standard InChI Key: MIIWZLSUWIYCIH-NSHDSACASA-N
Associated Targets(Human)
Beta-chymotrypsin 261 Activities
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: 209.31 | Molecular Weight (Monoisotopic): 209.0874 | AlogP: 1.66 | #Rotatable Bonds: 4 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.04 | CX Basic pKa: | CX LogP: 1.67 | CX LogD: 1.67 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.73 | Np Likeness Score: -0.09 |
References
| 1. Han MS, Oh DJ, Kim DH.. (2004) Inhibition of alpha-chymotrypsin with thiol-bearing substrate analogues in the presence of zinc ion., 14 (3): [PMID:14741272] [10.1016/j.bmcl.2003.11.058] |
Source
Source(1):