| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA172911
Max Phase: Preclinical
Molecular Formula: C24H44N4O7
Molecular Weight: 500.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)CNC(=O)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/C24H44N4O7/c1-13(2)9-17(27-24(34)22(15(5)6)28-19(30)10-14(3)4)18(29)11-20(31)26-16(7)23(33)25-12-21(32)35-8/h13-18,22,29H,9-12H2,1-8H3,(H,25,33)(H,26,31)(H,27,34)(H,28,30)
Standard InChI Key: CWMNSDSPSDLONL-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: 500.64 | Molecular Weight (Monoisotopic): 500.3210 | AlogP: 0.25 | #Rotatable Bonds: 15 |
| Polar Surface Area: 162.93 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.93 | CX Basic pKa: | CX LogP: 0.24 | CX LogD: 0.24 |
| Aromatic Rings: 0 | Heavy Atoms: 35 | QED Weighted: 0.20 | Np Likeness Score: 0.14 |
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):