| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5284684
Max Phase: Preclinical
Molecular Formula: C16H14N4O2
Molecular Weight: 294.31
Associated Items:
Representations
Canonical SMILES: O=C1NN=C(Nc2ccccc2)/C1=C/Nc1ccc(O)cc1
Standard InChI: InChI=1S/C16H14N4O2/c21-13-8-6-11(7-9-13)17-10-14-15(19-20-16(14)22)18-12-4-2-1-3-5-12/h1-10,17,21H,(H,18,19)(H,20,22)/b14-10-
Standard InChI Key: FNZZOKZJCLSMDS-UVTDQMKNSA-N
Associated Targets(Human)
CDK2/Cyclin A2 2260 Activities
MCF7 126967 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 |
|---|
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: 294.31 | Molecular Weight (Monoisotopic): 294.1117 | AlogP: 2.24 | #Rotatable Bonds: 3 |
| Polar Surface Area: 85.75 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.82 | CX Basic pKa: | CX LogP: 1.74 | CX LogD: 1.74 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.52 | Np Likeness Score: -0.85 |
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] |
Source
Source(1):