| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA112015
Max Phase: Preclinical
Molecular Formula: C26H50N4O5
Molecular Weight: 498.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CCNC(=O)[C@H](C)NC(=O)CC(O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)CC(C)C)C(C)C
Standard InChI: InChI=1S/C26H50N4O5/c1-15(2)10-11-27-25(34)19(9)28-23(33)14-21(31)20(12-16(3)4)29-26(35)24(18(7)8)30-22(32)13-17(5)6/h15-21,24,31H,10-14H2,1-9H3,(H,27,34)(H,28,33)(H,29,35)(H,30,32)/t19-,20+,21?,24+/m0/s1
Standard InChI Key: JQOFUZAKCVQZTH-QOSKVWGGSA-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: 498.71 | Molecular Weight (Monoisotopic): 498.3781 | AlogP: 2.12 | #Rotatable Bonds: 16 |
| Polar Surface Area: 136.63 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.61 | CX Basic pKa: | CX LogP: 2.22 | CX LogD: 2.22 |
| Aromatic Rings: 0 | Heavy Atoms: 35 | QED Weighted: 0.22 | Np Likeness Score: 0.13 |
References
| 1. Rich DH, Sun ET, Ulm E.. (1980) Synthesis of analogues of the carboxyl protease inhibitor pepstatin. Effects of structure on inhibition of pepsin and renin., 23 (1): [PMID:6767029] [10.1021/jm00175a006] |
Source
Source(1):