| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5178484
Max Phase: Preclinical
Molecular Formula: C33H26F6N6O2
Molecular Weight: 652.60
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(c2cc(-c3cn(-c4ccccc4)nc3-c3cccc(O)c3)ccn2)CC1
Standard InChI: InChI=1S/C33H26F6N6O2/c34-32(35,36)23-17-24(33(37,38)39)19-25(18-23)41-31(47)44-13-11-43(12-14-44)29-16-21(9-10-40-29)28-20-45(26-6-2-1-3-7-26)42-30(28)22-5-4-8-27(46)15-22/h1-10,15-20,46H,11-14H2,(H,41,47)
Standard InChI Key: OAOJPWQOBWFKLR-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: 652.60 | Molecular Weight (Monoisotopic): 652.2021 | AlogP: 7.70 | #Rotatable Bonds: 5 |
| Polar Surface Area: 86.52 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.55 | CX Basic pKa: 5.55 | CX LogP: 7.66 | CX LogD: 7.65 |
| Aromatic Rings: 5 | Heavy Atoms: 47 | QED Weighted: 0.19 | Np Likeness Score: -1.52 |
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):