| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3142355
Max Phase: Preclinical
Molecular Formula: C29H57N3O5
Molecular Weight: 527.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCC(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/C29H57N3O5/c1-11-13-14-15-16-17-18-22(33)25(21(7)12-2)31-26(34)23(19(3)4)30-27(35)24(20(5)6)32-28(36)37-29(8,9)10/h19-25,33H,11-18H2,1-10H3,(H,30,35)(H,31,34)(H,32,36)/t21-,22?,23-,24-,25-/m0/s1
Standard InChI Key: CGMRXYBWIMZXSB-CASZSKKGSA-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: 527.79 | Molecular Weight (Monoisotopic): 527.4298 | AlogP: 5.32 | #Rotatable Bonds: 17 |
| Polar Surface Area: 116.76 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.71 | CX Basic pKa: | CX LogP: 6.23 | CX LogD: 6.23 |
| Aromatic Rings: 0 | Heavy Atoms: 37 | QED Weighted: 0.19 | Np Likeness Score: 0.09 |
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):