| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5197538
Max Phase: Preclinical
Molecular Formula: C31H26Cl2N6O2
Molecular Weight: 585.50
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(c2cc(-c3cn(-c4ccccc4)nc3-c3cccc(O)c3)ccn2)CC1
Standard InChI: InChI=1S/C31H26Cl2N6O2/c32-27-10-9-23(19-28(27)33)35-31(41)38-15-13-37(14-16-38)29-18-21(11-12-34-29)26-20-39(24-6-2-1-3-7-24)36-30(26)22-5-4-8-25(40)17-22/h1-12,17-20,40H,13-16H2,(H,35,41)
Standard InChI Key: WLWYMADLURCSIU-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: 585.50 | Molecular Weight (Monoisotopic): 584.1494 | AlogP: 6.97 | #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: 7.11 | CX LogD: 7.10 |
| Aromatic Rings: 5 | Heavy Atoms: 41 | QED Weighted: 0.23 | Np Likeness Score: -1.74 |
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):