| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2297562
Max Phase: Preclinical
Molecular Formula: C25H30N2O5S
Molecular Weight: 470.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC[C@@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3ccccc3)cc2)C(=O)O)CCCC1
Standard InChI: InChI=1S/C25H30N2O5S/c1-32-16-21(33)22(28)27-25(13-5-6-14-25)24(31)26-20(23(29)30)15-17-9-11-19(12-10-17)18-7-3-2-4-8-18/h2-4,7-12,20-21,33H,5-6,13-16H2,1H3,(H,26,31)(H,27,28)(H,29,30)/t20?,21-/m1/s1
Standard InChI Key: FPDVGQSEODEEEQ-BPGUCPLFSA-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: 470.59 | Molecular Weight (Monoisotopic): 470.1875 | AlogP: 2.84 | #Rotatable Bonds: 10 |
| Polar Surface Area: 104.73 | Molecular Species: ACID | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.93 | CX Basic pKa: | CX LogP: 3.41 | CX LogD: 0.21 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.40 | Np Likeness Score: -0.30 |
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):