| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268358
Max Phase: Preclinical
Molecular Formula: C20H23N7O
Molecular Weight: 377.45
Associated Items:
Representations
Canonical SMILES: CN1CCN(C(=O)c2cnn(-c3cc(NCc4ccccc4)ncn3)c2)CC1
Standard InChI: InChI=1S/C20H23N7O/c1-25-7-9-26(10-8-25)20(28)17-13-24-27(14-17)19-11-18(22-15-23-19)21-12-16-5-3-2-4-6-16/h2-6,11,13-15H,7-10,12H2,1H3,(H,21,22,23)
Standard InChI Key: FIHYVJISUXAUON-UHFFFAOYSA-N
Associated Targets(Human)
CDK2/Cyclin A2 2260 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: 377.45 | Molecular Weight (Monoisotopic): 377.1964 | AlogP: 1.66 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.18 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.70 | CX LogP: 1.67 | CX LogD: 1.59 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.73 | Np Likeness Score: -2.00 |
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):