| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2297564
Max Phase: Preclinical
Molecular Formula: C26H32N2O4S2
Molecular Weight: 500.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSCC[C@@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3ccccc3)cc2)C(=O)O)CCCC1
Standard InChI: InChI=1S/C26H32N2O4S2/c1-34-16-13-22(33)23(29)28-26(14-5-6-15-26)25(32)27-21(24(30)31)17-18-9-11-20(12-10-18)19-7-3-2-4-8-19/h2-4,7-12,21-22,33H,5-6,13-17H2,1H3,(H,27,32)(H,28,29)(H,30,31)/t21?,22-/m1/s1
Standard InChI Key: VBTCEOFCVYGVOQ-FOIFJWKZSA-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: 500.69 | Molecular Weight (Monoisotopic): 500.1803 | AlogP: 3.95 | #Rotatable Bonds: 11 |
| Polar Surface Area: 95.50 | Molecular Species: ACID | HBA: 5 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.97 | CX Basic pKa: | CX LogP: 4.47 | CX LogD: 1.29 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.35 | Np Likeness Score: -0.44 |
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):