| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5273636
Max Phase: Preclinical
Molecular Formula: C21H18ClN5O2
Molecular Weight: 407.86
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1cnn2c(-c3ccc(Cl)cc3)nc(NCc3ccccc3)nc12
Standard InChI: InChI=1S/C21H18ClN5O2/c1-2-29-20(28)17-13-24-27-18(15-8-10-16(22)11-9-15)25-21(26-19(17)27)23-12-14-6-4-3-5-7-14/h3-11,13H,2,12H2,1H3,(H,23,26)
Standard InChI Key: DWJBOQXBZKRPLV-UHFFFAOYSA-N
Associated Targets(Human)
CDK2/Cyclin A2 2260 Activities
Panel NCI-60 (60 carcinoma cell lines) 1088 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Cyclin-dependent kinase 2 9050 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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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: 407.86 | Molecular Weight (Monoisotopic): 407.1149 | AlogP: 4.23 | #Rotatable Bonds: 6 |
| Polar Surface Area: 81.41 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.38 | CX Basic pKa: | CX LogP: 4.83 | CX LogD: 4.83 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.48 | Np Likeness Score: -1.50 |
References
| 1. Marak BN, Dowarah J, Khiangte L, Singh VP.. (2020) A comprehensive insight on the recent development of Cyclic Dependent Kinase inhibitors as anticancer agents., 203 [PMID:32707525] [10.1016/j.ejmech.2020.112571] |
| 2. Alizadeh SR, Ebrahimzadeh MA.. (2021) Pyrazolotriazines: Biological activities, synthetic strategies and recent developments., 223 [PMID:34147747] [10.1016/j.ejmech.2021.113537] |
Source
Source(1):