| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA173430
Max Phase: Preclinical
Molecular Formula: C29H56N4O5
Molecular Weight: 540.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CCNC(=O)C(CC(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/C29H56N4O5/c1-17(2)11-12-30-28(37)23(14-19(5)6)31-26(36)16-24(34)22(13-18(3)4)32-29(38)27(21(9)10)33-25(35)15-20(7)8/h17-24,27,34H,11-16H2,1-10H3,(H,30,37)(H,31,36)(H,32,38)(H,33,35)
Standard InChI Key: CTXABLDXCRFKKK-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: 540.79 | Molecular Weight (Monoisotopic): 540.4251 | AlogP: 3.15 | #Rotatable Bonds: 18 |
| 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: 12.62 | CX Basic pKa: | CX LogP: 3.48 | CX LogD: 3.48 |
| Aromatic Rings: 0 | Heavy Atoms: 38 | QED Weighted: 0.18 | Np Likeness Score: 0.23 |
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):