| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4469483
Max Phase: Preclinical
Molecular Formula: C33H42N8O5
Molecular Weight: 630.75
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N=C(N)NCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Standard InChI: InChI=1S/C33H42N8O5/c34-25(18-23-13-15-24(42)16-14-23)30(44)39-26(12-7-17-38-33(36)37)31(45)41-28(20-22-10-5-2-6-11-22)32(46)40-27(29(35)43)19-21-8-3-1-4-9-21/h1-6,8-11,13-16,25-28,42H,7,12,17-20,34H2,(H2,35,43)(H,39,44)(H,40,46)(H,41,45)(H4,36,37,38)/t25-,26+,27-,28-/m0/s1
Standard InChI Key: PXFSARXQQATMSX-PUHABZHSSA-N
Associated Targets(Human)
Trypsin 2137 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 630.75 | Molecular Weight (Monoisotopic): 630.3278 | AlogP: -0.05 | #Rotatable Bonds: 17 |
| Polar Surface Area: 238.54 | Molecular Species: BASE | HBA: 7 | HBD: 9 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 12 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.50 | CX Basic pKa: 11.71 | CX LogP: 0.32 | CX LogD: -1.85 |
| Aromatic Rings: 3 | Heavy Atoms: 46 | QED Weighted: 0.06 | Np Likeness Score: 0.20 |
References
| 1. Jakob AKMH, Sundermann TR, Klein CD.. (2019) Backbone modifications in peptidic inhibitors of flaviviral proteases., 29 (15): [PMID:31176698] [10.1016/j.bmcl.2019.05.054] |
Source
Source(1):