| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4756192
Max Phase: Preclinical
Molecular Formula: C19H23N3O3
Molecular Weight: 341.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)CCC1CCCN(C(=O)c2ccc(Cn3ccnc3)cc2)C1
Standard InChI: InChI=1S/C19H23N3O3/c23-18(24)8-5-15-2-1-10-22(13-15)19(25)17-6-3-16(4-7-17)12-21-11-9-20-14-21/h3-4,6-7,9,11,14-15H,1-2,5,8,10,12-13H2,(H,23,24)
Standard InChI Key: FWASGBLUYRLQNX-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 4Z1 127 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 341.41 | Molecular Weight (Monoisotopic): 341.1739 | AlogP: 2.65 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.43 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.24 | CX Basic pKa: 6.47 | CX LogP: 1.11 | CX LogD: 0.11 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.88 | Np Likeness Score: -1.27 |
References
| 1. Machalz D,Li H,Du W,Sharma S,Liu S,Bureik M,Wolber G. (2021) Discovery of a novel potent cytochrome P450 CYP4Z1 inhibitor., 215 [PMID:33611185] [10.1016/j.ejmech.2021.113255] |
Source
Source(1):