| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA355617
Max Phase: Preclinical
Molecular Formula: C21H41N3O4
Molecular Weight: 399.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CC(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C)C(C)C
Standard InChI: InChI=1S/C21H41N3O4/c1-12(2)9-16(17(25)11-19(27)22-15(7)8)23-21(28)20(14(5)6)24-18(26)10-13(3)4/h12-17,20,25H,9-11H2,1-8H3,(H,22,27)(H,23,28)(H,24,26)
Standard InChI Key: IWEIXCQHQGMZNF-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: 399.58 | Molecular Weight (Monoisotopic): 399.3097 | AlogP: 1.98 | #Rotatable Bonds: 12 |
| Polar Surface Area: 107.53 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.85 | CX Basic pKa: | CX LogP: 1.92 | CX LogD: 1.92 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.40 | Np Likeness Score: 0.22 |
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):