| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA170765
Max Phase: Preclinical
Molecular Formula: C24H46N4O5
Molecular Weight: 470.66
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(=O)NC(C)C)C(C)C
Standard InChI: InChI=1S/C24H46N4O5/c1-13(2)10-18(19(29)12-21(31)26-17(9)23(32)25-16(7)8)27-24(33)22(15(5)6)28-20(30)11-14(3)4/h13-19,22,29H,10-12H2,1-9H3,(H,25,32)(H,26,31)(H,27,33)(H,28,30)
Standard InChI Key: JVBPNHQVVSXGIC-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: 470.66 | Molecular Weight (Monoisotopic): 470.3468 | AlogP: 1.48 | #Rotatable Bonds: 14 |
| 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: 12.58 | CX Basic pKa: | CX LogP: 1.39 | CX LogD: 1.39 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.26 | Np Likeness Score: 0.12 |
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):