| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5190656
Max Phase: Preclinical
Molecular Formula: C32H29FN6O2
Molecular Weight: 548.62
Associated Items:
Representations
Canonical SMILES: COc1cccc(-c2nn(-c3ccccc3)cc2-c2ccnc(N3CCN(C(=O)Nc4ccc(F)cc4)CC3)c2)c1
Standard InChI: InChI=1S/C32H29FN6O2/c1-41-28-9-5-6-24(20-28)31-29(22-39(36-31)27-7-3-2-4-8-27)23-14-15-34-30(21-23)37-16-18-38(19-17-37)32(40)35-26-12-10-25(33)11-13-26/h2-15,20-22H,16-19H2,1H3,(H,35,40)
Standard InChI Key: LUYQCPFUZIYKJS-UHFFFAOYSA-N
Associated Targets(Human)
c-Jun N-terminal kinase 3 3396 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 548.62 | Molecular Weight (Monoisotopic): 548.2336 | AlogP: 6.10 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.52 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.70 | CX Basic pKa: 5.55 | CX LogP: 6.19 | CX LogD: 6.19 |
| Aromatic Rings: 5 | Heavy Atoms: 41 | QED Weighted: 0.28 | Np Likeness Score: -1.92 |
References
| 1. Abu Rabah RR, Sebastian A, Vunnam S, Sultan S, Tarazi H, Anbar HS, Shehata MK, Zaraei SO, Elgendy SM, Al Shamma SA, Omar HA, Al-Tel TH, El-Gamal MI.. (2022) Design, synthesis, and biological evaluation of a new series of pyrazole derivatives: Discovery of potent and selective JNK3 kinase inhibitors., 69 [PMID:35764033] [10.1016/j.bmc.2022.116894] |
Source
Source(1):