| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5284719
Max Phase: Preclinical
Molecular Formula: C21H21F3N6O
Molecular Weight: 430.43
Associated Items:
Representations
Canonical SMILES: CN(C)CCC(=O)Nc1cccc(Nc2ncc(F)c(Nc3c(F)cccc3F)n2)c1
Standard InChI: InChI=1S/C21H21F3N6O/c1-30(2)10-9-18(31)26-13-5-3-6-14(11-13)27-21-25-12-17(24)20(29-21)28-19-15(22)7-4-8-16(19)23/h3-8,11-12H,9-10H2,1-2H3,(H,26,31)(H2,25,27,28,29)
Standard InChI Key: DQTGZYHNKSMMIB-UHFFFAOYSA-N
Associated Targets(Human)
CDK9/cyclin T1 2643 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: 430.43 | Molecular Weight (Monoisotopic): 430.1729 | AlogP: 4.27 | #Rotatable Bonds: 8 |
| Polar Surface Area: 82.18 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.65 | CX Basic pKa: 9.13 | CX LogP: 3.85 | CX LogD: 2.25 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.50 | Np Likeness Score: -1.64 |
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):