| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5179126
Max Phase: Preclinical
Molecular Formula: C31H26ClF3N6O2
Molecular Weight: 607.04
Associated Items:
Representations
Canonical SMILES: O=C(NCCCNc1cc(-c2cn(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)Nc1ccc(Cl)c(C(F)(F)F)c1
Standard InChI: InChI=1S/C31H26ClF3N6O2/c32-27-11-10-22(18-26(27)31(33,34)35)39-30(43)38-14-5-13-36-28-17-20(12-15-37-28)25-19-41(23-7-2-1-3-8-23)40-29(25)21-6-4-9-24(42)16-21/h1-4,6-12,15-19,42H,5,13-14H2,(H,36,37)(H2,38,39,43)
Standard InChI Key: RNPFZSNLWOSMIW-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: 607.04 | Molecular Weight (Monoisotopic): 606.1758 | AlogP: 7.60 | #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: 6.76 | CX LogD: 6.74 |
| Aromatic Rings: 5 | Heavy Atoms: 43 | QED Weighted: 0.13 | 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):