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ID: ALA4290590
Max Phase: Preclinical
Molecular Formula: C21H16Cl2N2O
Molecular Weight: 383.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccc(C2=NN(c3cccc(Cl)c3)C(c3cccc(Cl)c3)C2)cc1
Standard InChI: InChI=1S/C21H16Cl2N2O/c22-16-4-1-3-15(11-16)21-13-20(14-7-9-19(26)10-8-14)24-25(21)18-6-2-5-17(23)12-18/h1-12,21,26H,13H2
Standard InChI Key: PYVVBCSYAJFJOP-UHFFFAOYSA-N
Associated Targets(Human)
Protein kinase C iota 2821 Activities
Protein kinase C zeta 2414 Activities
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Associated Targets(non-human)
RAW264.7 28094 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 383.28 | Molecular Weight (Monoisotopic): 382.0640 | AlogP: 6.05 | #Rotatable Bonds: 3 |
| Polar Surface Area: 35.83 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.07 | CX Basic pKa: 3.80 | CX LogP: 6.32 | CX LogD: 6.31 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.60 | Np Likeness Score: -1.08 |
References
| 1. Abdel-Halim M, Abadi AH, Engel M.. (2018) Design and synthesis of novel 1,3,5-triphenyl pyrazolines as potential anti-inflammatory agents through allosteric inhibition of protein kinase Czeta (PKCζ)., 9 (6): [PMID:30108997] [10.1039/C8MD00100F] |
Source
Source(1):