| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2297561
Max Phase: Preclinical
Molecular Formula: C24H28N2O5S
Molecular Weight: 456.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C(Cc1ccc(-c2ccccc2)cc1)NC(=O)C1(NC(=O)[C@H](S)CO)CCCC1
Standard InChI: InChI=1S/C24H28N2O5S/c27-15-20(32)21(28)26-24(12-4-5-13-24)23(31)25-19(22(29)30)14-16-8-10-18(11-9-16)17-6-2-1-3-7-17/h1-3,6-11,19-20,27,32H,4-5,12-15H2,(H,25,31)(H,26,28)(H,29,30)/t19?,20-/m1/s1
Standard InChI Key: IPKPCECYBQKZCG-GFOWMXPYSA-N
Associated Targets(Human)
Endothelin-converting enzyme 1 674 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: 456.56 | Molecular Weight (Monoisotopic): 456.1719 | AlogP: 2.19 | #Rotatable Bonds: 9 |
| Polar Surface Area: 115.73 | Molecular Species: ACID | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.93 | CX Basic pKa: | CX LogP: 2.77 | CX LogD: -0.44 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.37 | Np Likeness Score: -0.23 |
References
| 1. Tanneeru K, Sahu I, Guruprasad L. (2013) Ligand-based drug design for human endothelin converting enzyme-1 inhibitors, 22 (9): [10.1007/s00044-012-0433-z] |
Source
Source(1):