| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3142367
Max Phase: Preclinical
Molecular Formula: C25H49N3O5
Molecular Weight: 471.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C
Standard InChI: InChI=1S/C25H49N3O5/c1-11-12-13-19(29)18(14-15(2)3)26-22(30)20(16(4)5)27-23(31)21(17(6)7)28-24(32)33-25(8,9)10/h15-21,29H,11-14H2,1-10H3,(H,26,30)(H,27,31)(H,28,32)/t18-,19?,20-,21-/m0/s1
Standard InChI Key: HABWMFYFOMLBJD-JMESPPODSA-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: 12.77 | CX Basic pKa: | CX LogP: 4.38 | CX LogD: 4.38 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.33 | Np Likeness Score: 0.32 |
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):