| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2023563
Max Phase: Preclinical
Molecular Formula: C22H37N7O4S
Molecular Weight: 495.65
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CSCC[C@@H](NC(=O)[C@H](N)CC(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1cnc[nH]1)C(N)=O
Standard InChI: InChI=1S/C22H37N7O4S/c1-13(2)9-15(23)20(31)27-16(6-8-34-3)22(33)29-7-4-5-18(29)21(32)28-17(19(24)30)10-14-11-25-12-26-14/h11-13,15-18H,4-10,23H2,1-3H3,(H2,24,30)(H,25,26)(H,27,31)(H,28,32)/t15-,16-,17-,18-/m1/s1
Standard InChI Key: OBXYIZJFWJRMKD-BRSBDYLESA-N
Associated Targets(non-human)
Acylamino-acid-releasing enzyme 8 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Protein | 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: 495.65 | Molecular Weight (Monoisotopic): 495.2628 | AlogP: -0.48 | #Rotatable Bonds: 13 |
| Polar Surface Area: 176.30 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.98 | CX Basic pKa: 8.13 | CX LogP: -1.59 | CX LogD: -2.45 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.25 | Np Likeness Score: -0.50 |
References
| 1. Sandomenico A, Russo A, Palmieri G, Bergamo P, Gogliettino M, Falcigno L, Ruvo M.. (2012) Small peptide inhibitors of acetyl-peptide hydrolase having an uncommon mechanism of inhibition and a stable bent conformation., 55 (5): [PMID:22309188] [10.1021/jm2013375] |
Source
Source(1):