| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5180621
Max Phase: Preclinical
Molecular Formula: C33H29F3N6O2
Molecular Weight: 598.63
Associated Items:
Representations
Canonical SMILES: COc1cccc(-c2nn(-c3ccccc3)cc2-c2ccnc(N3CCN(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)c2)c1
Standard InChI: InChI=1S/C33H29F3N6O2/c1-44-28-12-5-7-24(19-28)31-29(22-42(39-31)27-10-3-2-4-11-27)23-13-14-37-30(20-23)40-15-17-41(18-16-40)32(43)38-26-9-6-8-25(21-26)33(34,35)36/h2-14,19-22H,15-18H2,1H3,(H,38,43)
Standard InChI Key: NWCQTCRZIKMCPD-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: 598.63 | Molecular Weight (Monoisotopic): 598.2304 | AlogP: 6.98 | #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: 13.16 | CX Basic pKa: 5.55 | CX LogP: 6.93 | CX LogD: 6.92 |
| Aromatic Rings: 5 | Heavy Atoms: 44 | QED Weighted: 0.23 | Np Likeness Score: -1.88 |
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):