| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4876134
Max Phase: Preclinical
Molecular Formula: C31H30F3N5O3
Molecular Weight: 577.61
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)C(=O)COC(=O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
Standard InChI: InChI=1S/C31H30F3N5O3/c1-38(2)29(40)19-42-30(41)25-15-24(21-5-3-20(4-6-21)22-11-13-35-14-12-22)16-27(17-25)39-18-28(36-37-39)23-7-9-26(10-8-23)31(32,33)34/h3-10,15-18,22,35H,11-14,19H2,1-2H3
Standard InChI Key: BQVLEVOZIQNTJR-UHFFFAOYSA-N
Associated Targets(non-human)
Carboxylesterase 379 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: 577.61 | Molecular Weight (Monoisotopic): 577.2301 | AlogP: 5.33 | #Rotatable Bonds: 7 |
| Polar Surface Area: 89.35 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 10.06 | CX LogP: 5.46 | CX LogD: 2.90 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.30 | Np Likeness Score: -1.32 |
References
| 1. Jung YH, Salmaso V, Wen Z, Bennett JM, Phung NB, Lieberman DI, Gopinatth V, Randle JCR, Chen Z, Salvemini D, Karcz TP, Cook DN, Jacobson KA.. (2021) Structure-Activity Relationship of Heterocyclic P2Y14 Receptor Antagonists: Removal of the Zwitterionic Character with Piperidine Bioisosteres., 64 (8.0): [PMID:33787273] [10.1021/acs.jmedchem.1c00164] |
Source
Source(1):