| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5176396
Max Phase: Preclinical
Molecular Formula: C33H28ClF3N6O2
Molecular Weight: 633.07
Associated Items:
Representations
Canonical SMILES: COc1cccc(-c2nn(-c3ccccc3)cc2-c2ccnc(N3CCN(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)c2)c1
Standard InChI: InChI=1S/C33H28ClF3N6O2/c1-45-26-9-5-6-23(18-26)31-27(21-43(40-31)25-7-3-2-4-8-25)22-12-13-38-30(19-22)41-14-16-42(17-15-41)32(44)39-24-10-11-29(34)28(20-24)33(35,36)37/h2-13,18-21H,14-17H2,1H3,(H,39,44)
Standard InChI Key: XKWSFNDEMWBYOK-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: 633.07 | Molecular Weight (Monoisotopic): 632.1914 | AlogP: 7.64 | #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: 13.18 | CX Basic pKa: 5.55 | CX LogP: 7.53 | CX LogD: 7.52 |
| Aromatic Rings: 5 | Heavy Atoms: 45 | QED Weighted: 0.21 | Np Likeness Score: -1.93 |
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):