| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5265902
Max Phase: Preclinical
Molecular Formula: C23H24N2O5
Molecular Weight: 408.45
Associated Items:
Representations
Canonical SMILES: O=C(O)[C@H](CCc1ccccc1)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)O)C3
Standard InChI: InChI=1S/C23H24N2O5/c26-21-17(24-18(22(27)28)11-9-14-5-2-1-3-6-14)12-10-15-7-4-8-16-13-19(23(29)30)25(21)20(15)16/h1-8,17-19,24H,9-13H2,(H,27,28)(H,29,30)/t17-,18-,19-/m0/s1
Standard InChI Key: NQCYSYHTHBKDTL-FHWLQOOXSA-N
Associated Targets(non-human)
Angiotensin-converting enzyme 2863 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 408.45 | Molecular Weight (Monoisotopic): 408.1685 | AlogP: 2.02 | #Rotatable Bonds: 7 |
| Polar Surface Area: 106.94 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.03 | CX Basic pKa: 7.95 | CX LogP: 0.43 | CX LogD: -2.59 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.65 | Np Likeness Score: 0.18 |
References
| 1. Van der Poorten O, Knuhtsen A, Sejer Pedersen D, Ballet S, Tourwé D.. (2016) Side Chain Cyclized Aromatic Amino Acids: Great Tools as Local Constraints in Peptide and Peptidomimetic Design., 59 (24): [PMID:27690430] [10.1021/acs.jmedchem.6b01029] |
Source
Source(1):