| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4788425
Max Phase: Preclinical
Molecular Formula: C18H21N3O4
Molecular Weight: 343.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1CCN(C(=O)c2cccc(OCC(=O)O)c2)CC1n1ccnc1
Standard InChI: InChI=1S/C18H21N3O4/c1-13-5-7-20(10-16(13)21-8-6-19-12-21)18(24)14-3-2-4-15(9-14)25-11-17(22)23/h2-4,6,8-9,12-13,16H,5,7,10-11H2,1H3,(H,22,23)
Standard InChI Key: FORJQNMTNLFTJZ-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: 343.38 | Molecular Weight (Monoisotopic): 343.1532 | AlogP: 2.07 | #Rotatable Bonds: 5 |
| Polar Surface Area: 84.66 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.28 | CX Basic pKa: 6.75 | CX LogP: 0.51 | CX LogD: -0.22 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.90 | Np Likeness Score: -1.36 |
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):