| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA348830
Max Phase: Preclinical
Molecular Formula: C22H26N2O3S
Molecular Weight: 398.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N[C@H](CS)Cc1ccccc1)[C@@H]1CCCN1C(=O)OCc1ccccc1
Standard InChI: InChI=1S/C22H26N2O3S/c25-21(23-19(16-28)14-17-8-3-1-4-9-17)20-12-7-13-24(20)22(26)27-15-18-10-5-2-6-11-18/h1-6,8-11,19-20,28H,7,12-16H2,(H,23,25)/t19-,20-/m0/s1
Standard InChI Key: JBOIWHYIZJJDLX-PMACEKPBSA-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: 398.53 | Molecular Weight (Monoisotopic): 398.1664 | AlogP: 3.44 | #Rotatable Bonds: 7 |
| Polar Surface Area: 58.64 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.04 | CX Basic pKa: | CX LogP: 3.75 | CX LogD: 3.75 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.70 | Np Likeness Score: -0.61 |
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):