| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA520985
Max Phase: Preclinical
Molecular Formula: C19H26N2O5
Molecular Weight: 362.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)CCCCNC(=O)[C@H]1CC[C@H]1NC(=O)OCc1ccccc1
Standard InChI: InChI=1S/C19H26N2O5/c1-25-17(22)9-5-6-12-20-18(23)15-10-11-16(15)21-19(24)26-13-14-7-3-2-4-8-14/h2-4,7-8,15-16H,5-6,9-13H2,1H3,(H,20,23)(H,21,24)/t15-,16+/m0/s1
Standard InChI Key: CPIPABQEBNFIHA-JKSUJKDBSA-N
Associated Targets(Human)
Carboxypeptidase B 100 Activities
Associated Targets(non-human)
Carboxypeptidase A1 174 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 362.43 | Molecular Weight (Monoisotopic): 362.1842 | AlogP: 2.15 | #Rotatable Bonds: 9 |
| Polar Surface Area: 93.73 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.84 | CX LogD: 1.84 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.52 | Np Likeness Score: -0.23 |
References
| 1. Fernández D, Torres E, Avilés FX, Ortuño RM, Vendrell J.. (2009) Cyclobutane-containing peptides: evaluation as novel metallocarboxypeptidase inhibitors and modelling of their mode of action., 17 (11): [PMID:19414265] [10.1016/j.bmc.2009.04.035] |
Source
Source(1):