| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2297555
Max Phase: Preclinical
Molecular Formula: C27H34N2O4S
Molecular Weight: 482.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC[C@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3ccccc3)cc2)C(=O)O)CCCC1
Standard InChI: InChI=1S/C27H34N2O4S/c1-2-3-11-23(34)24(30)29-27(16-7-8-17-27)26(33)28-22(25(31)32)18-19-12-14-21(15-13-19)20-9-5-4-6-10-20/h4-6,9-10,12-15,22-23,34H,2-3,7-8,11,16-18H2,1H3,(H,28,33)(H,29,30)(H,31,32)/t22?,23-/m0/s1
Standard InChI Key: FYKGXPQHPALQCK-WCSIJFPASA-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: 482.65 | Molecular Weight (Monoisotopic): 482.2239 | AlogP: 4.38 | #Rotatable Bonds: 11 |
| Polar Surface Area: 95.50 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.97 | CX Basic pKa: | CX LogP: 5.23 | CX LogD: 2.05 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.36 | 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):