| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA262511
Max Phase: Preclinical
Molecular Formula: C22H24N2O3
Molecular Weight: 364.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N[C@@H](Cc1ccccc1)[C@@H]1CO1)C1CCCN1C(=O)c1ccccc1
Standard InChI: InChI=1S/C22H24N2O3/c25-21(23-18(20-15-27-20)14-16-8-3-1-4-9-16)19-12-7-13-24(19)22(26)17-10-5-2-6-11-17/h1-6,8-11,18-20H,7,12-15H2,(H,23,25)/t18-,19?,20-/m0/s1
Standard InChI Key: QGIWKZQJBHDPSS-WMEOFMBSSA-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: 364.44 | Molecular Weight (Monoisotopic): 364.1787 | AlogP: 2.42 | #Rotatable Bonds: 6 |
| Polar Surface Area: 61.94 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.60 | CX Basic pKa: | CX LogP: 2.70 | CX LogD: 2.70 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.80 | Np Likeness Score: -0.41 |
References
| 1. Kim DH, Li Z, Lee SS. (1996) Peptidyl epoxides as inhibitors of -chymotrypsin: Remarkable change from irreversible to reversible competitive inhibitor as a consequence of the improvement of binding affinity, 6 (23): [10.1016/S0960-894X(96)00536-7] |
Source
Source(1):