| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4454625
Max Phase: Preclinical
Molecular Formula: C22H17F3N2O4
Molecular Weight: 430.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)NC(C(=O)NO)c2ccc(-c3cc(F)c(F)c(F)c3)cc2)cc1
Standard InChI: InChI=1S/C22H17F3N2O4/c1-31-16-8-6-14(7-9-16)21(28)26-20(22(29)27-30)13-4-2-12(3-5-13)15-10-17(23)19(25)18(24)11-15/h2-11,20,30H,1H3,(H,26,28)(H,27,29)
Standard InChI Key: PBIOEOSFIKEHDH-UHFFFAOYSA-N
Associated Targets(Human)
ANPEP Tchem Aminopeptidase N (863 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: 430.38 | Molecular Weight (Monoisotopic): 430.1140 | AlogP: 3.76 | #Rotatable Bonds: 6 |
| Polar Surface Area: 87.66 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.68 | CX Basic pKa: | CX LogP: 3.57 | CX LogD: 3.55 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.32 | Np Likeness Score: -0.86 |
References
| 1. Lee J, Vinh NB, Drinkwater N, Yang W, Kannan Sivaraman K, Schembri LS, Gazdik M, Grin PM, Butler GS, Overall CM, Charman SA, McGowan S, Scammells PJ.. (2019) Novel Human Aminopeptidase N Inhibitors: Discovery and Optimization of Subsite Binding Interactions., 62 (15): [PMID:31251594] [10.1021/acs.jmedchem.9b00757] |
Source
Source(1):