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ID: ALA2348739
Max Phase: Preclinical
Molecular Formula: C24H18ClN3O2
Molecular Weight: 415.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cc1ccccc1)N(C(=O)Cc1ccccc1)c1nnc(Cl)c2ccccc12
Standard InChI: InChI=1S/C24H18ClN3O2/c25-23-19-13-7-8-14-20(19)24(27-26-23)28(21(29)15-17-9-3-1-4-10-17)22(30)16-18-11-5-2-6-12-18/h1-14H,15-16H2
Standard InChI Key: QBWNEDQBURXQGV-UHFFFAOYSA-N
Associated Targets(Human)
Cyclin-dependent kinase 5/CDK5 activator 1 3697 Activities
Associated Targets(non-human)
Glycogen synthase kinase-3 925 Activities
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Casein kinase I isoform alpha 80 Activities
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Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1629 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: 415.88 | Molecular Weight (Monoisotopic): 415.1088 | AlogP: 4.63 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.16 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.72 | CX LogD: 4.72 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.48 | Np Likeness Score: -0.54 |
References
| 1. Elagawany M, Ibrahim MA, Ali Ahmed HE, El-Etrawy ASh, Ghiaty A, Abdel-Samii ZK, El-Feky SA, Bajorath J.. (2013) Design, synthesis, and molecular modelling of pyridazinone and phthalazinone derivatives as protein kinases inhibitors., 23 (7): [PMID:23453843] [10.1016/j.bmcl.2013.02.027] |
Source
Source(1):