| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA171035
Max Phase: Preclinical
Molecular Formula: C22H41N3O6
Molecular Weight: 443.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C(C)NC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)CC(C)C)C(C)C
Standard InChI: InChI=1S/C22H41N3O6/c1-12(2)9-16(17(26)11-19(28)23-15(7)22(30)31-8)24-21(29)20(14(5)6)25-18(27)10-13(3)4/h12-17,20,26H,9-11H2,1-8H3,(H,23,28)(H,24,29)(H,25,27)
Standard InChI Key: IXBBSGVZUPOAKN-UHFFFAOYSA-N
Associated Targets(non-human)
Pepsin A 436 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: 443.59 | Molecular Weight (Monoisotopic): 443.2995 | AlogP: 1.13 | #Rotatable Bonds: 13 |
| Polar Surface Area: 133.83 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.35 | CX Basic pKa: | CX LogP: 1.34 | CX LogD: 1.34 |
| Aromatic Rings: 0 | Heavy Atoms: 31 | QED Weighted: 0.32 | Np Likeness Score: 0.30 |
References
| 1. Rich DH, Salituro FG.. (1983) Synthesis of analogues of pepstatin. Effect of structure in subsites P1', P2', and P2 on inhibition of porcine pepsin., 26 (6): [PMID:6406670] [10.1021/jm00360a022] |
Source
Source(1):