| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5199545
Max Phase: Preclinical
Molecular Formula: C31H28N6O2
Molecular Weight: 516.61
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccccc1)N1CCN(c2cc(-c3cn(-c4ccccc4)nc3-c3cccc(O)c3)ccn2)CC1
Standard InChI: InChI=1S/C31H28N6O2/c38-27-13-7-8-24(20-27)30-28(22-37(34-30)26-11-5-2-6-12-26)23-14-15-32-29(21-23)35-16-18-36(19-17-35)31(39)33-25-9-3-1-4-10-25/h1-15,20-22,38H,16-19H2,(H,33,39)
Standard InChI Key: IIFODDWMFNMVPV-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: 516.61 | Molecular Weight (Monoisotopic): 516.2274 | AlogP: 5.66 | #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: 5.90 | CX LogD: 5.89 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.31 | Np Likeness Score: -1.55 |
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):