| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5283332
Max Phase: Preclinical
Molecular Formula: C24H26N2O4S
Molecular Weight: 438.55
Associated Items:
Representations
Canonical SMILES: O=C(N[C@H]1Cc2ccccc2[C@H]2CCC[C@@H](C(=O)O)N2C1=O)[C@H](S)Cc1ccccc1
Standard InChI: InChI=1S/C24H26N2O4S/c27-22(21(31)13-15-7-2-1-3-8-15)25-18-14-16-9-4-5-10-17(16)19-11-6-12-20(24(29)30)26(19)23(18)28/h1-5,7-10,18-21,31H,6,11-14H2,(H,25,27)(H,29,30)/t18-,19+,20-,21+/m0/s1
Standard InChI Key: RIWRWPXUDHZKIO-JSXRDJHFSA-N
Associated Targets(non-human)
Angiotensin-converting enzyme 2863 Activities
Neprilysin 537 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: | 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: 438.55 | Molecular Weight (Monoisotopic): 438.1613 | AlogP: 2.78 | #Rotatable Bonds: 5 |
| Polar Surface Area: 86.71 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.81 | CX Basic pKa: | CX LogP: 3.34 | CX LogD: 0.08 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.63 | Np Likeness Score: -0.05 |
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):