| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA488139
Max Phase: Preclinical
Molecular Formula: C18H15NO3
Molecular Weight: 293.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(/C=C/c2ccc3cccc(O)c3n2)c1O
Standard InChI: InChI=1S/C18H15NO3/c1-22-16-7-3-5-13(18(16)21)9-11-14-10-8-12-4-2-6-15(20)17(12)19-14/h2-11,20-21H,1H3/b11-9+
Standard InChI Key: QDTNIMDVXGIDGA-PKNBQFBNSA-N
Associated Targets(Human)
Endothelin-converting enzyme 2 7 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: 293.32 | Molecular Weight (Monoisotopic): 293.1052 | AlogP: 3.83 | #Rotatable Bonds: 3 |
| Polar Surface Area: 62.58 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.78 | CX Basic pKa: 4.27 | CX LogP: 3.94 | CX LogD: 3.92 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.77 | Np Likeness Score: -0.11 |
References
| 1. Gagnidze K, Sachchidanand, Rozenfeld R, Mezei M, Zhou MM, Devi LA.. (2008) Homology modeling and site-directed mutagenesis to identify selective inhibitors of endothelin-converting enzyme-2., 51 (12): [PMID:18507370] [10.1021/jm7015478] |
Source
Source(1):