| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3142251
Max Phase: Preclinical
Molecular Formula: C25H49N3O5
Molecular Weight: 471.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCC(O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)[C@@H](C)CC
Standard InChI: InChI=1S/C25H49N3O5/c1-11-13-14-18(29)21(17(7)12-2)27-22(30)19(15(3)4)26-23(31)20(16(5)6)28-24(32)33-25(8,9)10/h15-21,29H,11-14H2,1-10H3,(H,26,31)(H,27,30)(H,28,32)/t17-,18?,19-,20-,21-/m0/s1
Standard InChI Key: RNOAXHNFMVQNMX-LIELFMAKSA-N
Associated Targets(Human)
Pepsin A 59 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: 471.68 | Molecular Weight (Monoisotopic): 471.3672 | AlogP: 3.76 | #Rotatable Bonds: 13 |
| Polar Surface Area: 116.76 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.78 | CX Basic pKa: | CX LogP: 4.46 | CX LogD: 4.46 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.33 | Np Likeness Score: 0.01 |
References
| 1. Kratzel M, Hiessböck R, Bernkop-Schnürch A.. (1998) Auxiliary agents for the peroral administration of peptide and protein drugs: synthesis and evaluation of novel pepstatin analogues., 41 (13): [PMID:9632367] [10.1021/jm980015w] |
Source
Source(1):