| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2297551
Max Phase: Preclinical
Molecular Formula: C26H30ClFN2O4S
Molecular Weight: 521.05
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)[C@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3ccc(F)c(Cl)c3)cc2)C(=O)O)CCCC1
Standard InChI: InChI=1S/C26H30ClFN2O4S/c1-15(2)22(35)23(31)30-26(11-3-4-12-26)25(34)29-21(24(32)33)13-16-5-7-17(8-6-16)18-9-10-20(28)19(27)14-18/h5-10,14-15,21-22,35H,3-4,11-13H2,1-2H3,(H,29,34)(H,30,31)(H,32,33)/t21?,22-/m0/s1
Standard InChI Key: IRHYHTDCCYUMHU-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: 521.05 | Molecular Weight (Monoisotopic): 520.1599 | AlogP: 4.64 | #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: 3.73 | CX Basic pKa: | CX LogP: 5.45 | CX LogD: 2.15 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.36 | Np Likeness Score: -0.62 |
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):