| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2297550
Max Phase: Preclinical
Molecular Formula: C27H31F3N2O4S
Molecular Weight: 536.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)[C@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)O)CCCC1
Standard InChI: InChI=1S/C27H31F3N2O4S/c1-16(2)22(37)23(33)32-26(12-3-4-13-26)25(36)31-21(24(34)35)14-17-8-10-18(11-9-17)19-6-5-7-20(15-19)27(28,29)30/h5-11,15-16,21-22,37H,3-4,12-14H2,1-2H3,(H,31,36)(H,32,33)(H,34,35)/t21?,22-/m0/s1
Standard InChI Key: ZSJJOBOSYOMLJX-KEKNWZKVSA-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: 536.62 | Molecular Weight (Monoisotopic): 536.1957 | AlogP: 4.87 | #Rotatable Bonds: 9 |
| 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: 3.83 | CX Basic pKa: | CX LogP: 5.58 | CX LogD: 2.33 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.34 | Np Likeness Score: -0.53 |
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):