| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA173199
Max Phase: Preclinical
Molecular Formula: C27H52N4O5
Molecular Weight: 512.74
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)C(CC(C)C)NC(=O)CC(C)C
Standard InChI: InChI=1S/C27H52N4O5/c1-16(2)10-11-28-26(35)20(9)29-25(34)15-23(32)21(12-17(3)4)31-27(36)22(13-18(5)6)30-24(33)14-19(7)8/h16-23,32H,10-15H2,1-9H3,(H,28,35)(H,29,34)(H,30,33)(H,31,36)
Standard InChI Key: LHFQATDIYJRERG-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: 512.74 | Molecular Weight (Monoisotopic): 512.3938 | AlogP: 2.51 | #Rotatable Bonds: 17 |
| Polar Surface Area: 136.63 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.56 | CX Basic pKa: | CX LogP: 2.59 | CX LogD: 2.59 |
| Aromatic Rings: 0 | Heavy Atoms: 36 | QED Weighted: 0.20 | Np Likeness Score: 0.20 |
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):