| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5206891
Max Phase: Preclinical
Molecular Formula: C32H26F6N6O2
Molecular Weight: 640.59
Associated Items:
Representations
Canonical SMILES: O=C(NCCCNc1cc(-c2cn(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
Standard InChI: InChI=1S/C32H26F6N6O2/c33-31(34,35)22-16-23(32(36,37)38)18-24(17-22)42-30(46)41-12-5-11-39-28-15-20(10-13-40-28)27-19-44(25-7-2-1-3-8-25)43-29(27)21-6-4-9-26(45)14-21/h1-4,6-10,13-19,45H,5,11-12H2,(H,39,40)(H2,41,42,46)
Standard InChI Key: XNEURSCKWYCFQX-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: 640.59 | Molecular Weight (Monoisotopic): 640.2021 | AlogP: 7.97 | #Rotatable Bonds: 9 |
| Polar Surface Area: 104.10 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.55 | CX Basic pKa: 5.76 | CX LogP: 7.03 | CX LogD: 7.02 |
| Aromatic Rings: 5 | Heavy Atoms: 46 | QED Weighted: 0.10 | Np Likeness Score: -1.28 |
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):