| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA352409
Max Phase: Preclinical
Molecular Formula: C23H44N4O5
Molecular Weight: 456.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CCNC(=O)C(C)NC(=O)CC(O)C(CC(C)C)NC(=O)CNC(=O)CC(C)C
Standard InChI: InChI=1S/C23H44N4O5/c1-14(2)8-9-24-23(32)17(7)26-21(30)12-19(28)18(10-15(3)4)27-22(31)13-25-20(29)11-16(5)6/h14-19,28H,8-13H2,1-7H3,(H,24,32)(H,25,29)(H,26,30)(H,27,31)
Standard InChI Key: IHHVMDSNNWEVBU-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: 456.63 | Molecular Weight (Monoisotopic): 456.3312 | AlogP: 1.10 | #Rotatable Bonds: 15 |
| 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: 12.67 | CX Basic pKa: | CX LogP: 0.77 | CX LogD: 0.77 |
| Aromatic Rings: 0 | Heavy Atoms: 32 | QED Weighted: 0.25 | Np Likeness Score: -0.02 |
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):