| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA487941
Max Phase: Preclinical
Molecular Formula: C14H15N3O
Molecular Weight: 241.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cc1ccc2nccnc2c1)N1CCCC1
Standard InChI: InChI=1S/C14H15N3O/c18-14(17-7-1-2-8-17)10-11-3-4-12-13(9-11)16-6-5-15-12/h3-6,9H,1-2,7-8,10H2
Standard InChI Key: RVEXWFQPMZDDTP-UHFFFAOYSA-N
Associated Targets(Human)
Endothelin-converting enzyme 2 7 Activities
Neprilysin 838 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 241.29 | Molecular Weight (Monoisotopic): 241.1215 | AlogP: 1.79 | #Rotatable Bonds: 2 |
| Polar Surface Area: 46.09 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.71 | CX LogP: 0.98 | CX LogD: 0.98 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.80 | Np Likeness Score: -1.26 |
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):