| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA164531
Max Phase: Preclinical
Molecular Formula: C17H19NO2S
Molecular Weight: 301.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N[C@@H](CS)Cc1ccccc1)OCc1ccccc1
Standard InChI: InChI=1S/C17H19NO2S/c19-17(20-12-15-9-5-2-6-10-15)18-16(13-21)11-14-7-3-1-4-8-14/h1-10,16,21H,11-13H2,(H,18,19)/t16-/m1/s1
Standard InChI Key: FZTHQRFJLCZHTP-MRXNPFEDSA-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: 301.41 | Molecular Weight (Monoisotopic): 301.1136 | AlogP: 3.45 | #Rotatable Bonds: 6 |
| Polar Surface Area: 38.33 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.04 | CX Basic pKa: | CX LogP: 4.02 | CX LogD: 4.01 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.80 | Np Likeness Score: -0.37 |
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):