| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA172581
Max Phase: Preclinical
Molecular Formula: C30H50N4O6
Molecular Weight: 562.75
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(Cc1ccc(O)cc1)NC(=O)CC(C)C
Standard InChI: InChI=1S/C30H50N4O6/c1-18(2)12-13-31-29(39)21(7)32-28(38)17-26(36)24(14-19(3)4)34-30(40)25(33-27(37)15-20(5)6)16-22-8-10-23(35)11-9-22/h8-11,18-21,24-26,35-36H,12-17H2,1-7H3,(H,31,39)(H,32,38)(H,33,37)(H,34,40)
Standard InChI Key: KOKFWSOFMXAMRL-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: 562.75 | Molecular Weight (Monoisotopic): 562.3730 | AlogP: 2.41 | #Rotatable Bonds: 17 |
| Polar Surface Area: 156.86 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.50 | CX Basic pKa: | CX LogP: 2.69 | CX LogD: 2.68 |
| Aromatic Rings: 1 | Heavy Atoms: 40 | QED Weighted: 0.17 | Np Likeness Score: 0.27 |
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):