| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2297565
Max Phase: Preclinical
Molecular Formula: C30H32N2O4S
Molecular Weight: 516.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C(Cc1ccc(-c2ccccc2)cc1)NC(=O)C1(NC(=O)[C@H](S)Cc2ccccc2)CCCC1
Standard InChI: InChI=1S/C30H32N2O4S/c33-27(26(37)20-21-9-3-1-4-10-21)32-30(17-7-8-18-30)29(36)31-25(28(34)35)19-22-13-15-24(16-14-22)23-11-5-2-6-12-23/h1-6,9-16,25-26,37H,7-8,17-20H2,(H,31,36)(H,32,33)(H,34,35)/t25?,26-/m1/s1
Standard InChI Key: FUPIWNOUZITLIJ-FXDYGKIASA-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: 516.66 | Molecular Weight (Monoisotopic): 516.2083 | AlogP: 4.44 | #Rotatable Bonds: 10 |
| Polar Surface Area: 95.50 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.99 | CX Basic pKa: | CX LogP: 5.47 | CX LogD: 2.30 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.30 | Np Likeness Score: -0.28 |
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):