| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267544
Max Phase: Preclinical
Molecular Formula: C21H18N6O2
Molecular Weight: 386.42
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(O)cc1)c1cnn(-c2cc(NCc3ccccc3)ncn2)c1
Standard InChI: InChI=1S/C21H18N6O2/c28-18-8-6-17(7-9-18)26-21(29)16-12-25-27(13-16)20-10-19(23-14-24-20)22-11-15-4-2-1-3-5-15/h1-10,12-14,28H,11H2,(H,26,29)(H,22,23,24)
Standard InChI Key: IYKSHLWMQUOLQF-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: 386.42 | Molecular Weight (Monoisotopic): 386.1491 | AlogP: 3.23 | #Rotatable Bonds: 6 |
| Polar Surface Area: 104.96 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.43 | CX Basic pKa: 4.80 | CX LogP: 3.31 | CX LogD: 3.30 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.44 | Np Likeness Score: -1.74 |
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):