| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3142356
Max Phase: Preclinical
Molecular Formula: C27H53N3O5
Molecular Weight: 499.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCC(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/C27H53N3O5/c1-11-13-14-15-16-20(31)23(19(7)12-2)29-24(32)21(17(3)4)28-25(33)22(18(5)6)30-26(34)35-27(8,9)10/h17-23,31H,11-16H2,1-10H3,(H,28,33)(H,29,32)(H,30,34)/t19-,20?,21-,22-,23-/m0/s1
Standard InChI Key: FGGZMWKYWUHDBI-KLYMBLKMSA-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: 499.74 | Molecular Weight (Monoisotopic): 499.3985 | AlogP: 4.54 | #Rotatable Bonds: 15 |
| 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: 12.72 | CX Basic pKa: | CX LogP: 5.34 | CX LogD: 5.34 |
| Aromatic Rings: 0 | Heavy Atoms: 35 | QED Weighted: 0.25 | 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):