| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4645617
Max Phase: Preclinical
Molecular Formula: C21H21ClF3N7O
Molecular Weight: 479.89
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccc(OC(F)(F)F)cc4)n3)nc2)CC1
Standard InChI: InChI=1S/C21H21ClF3N7O/c1-31-8-10-32(11-9-31)15-4-7-18(26-12-15)29-20-27-13-17(22)19(30-20)28-14-2-5-16(6-3-14)33-21(23,24)25/h2-7,12-13H,8-11H2,1H3,(H2,26,27,28,29,30)
Standard InChI Key: GVNBXUWQTFPDDE-UHFFFAOYSA-N
Associated Targets(Human)
CDK9/Cyclin K 143 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 479.89 | Molecular Weight (Monoisotopic): 479.1448 | AlogP: 4.66 | #Rotatable Bonds: 6 |
| Polar Surface Area: 78.44 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.64 | CX Basic pKa: 7.65 | CX LogP: 5.57 | CX LogD: 5.13 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.53 | Np Likeness Score: -1.67 |
References
| 1. Wang Y, Chen X, Yan Y, Zhu X, Liu M, Liu X.. (2020) Discovery and SARs of 5-Chloro-N4-phenyl-N2-(pyridin-2-yl)pyrimidine-2,4-diamine Derivatives as Oral Available and Dual CDK 6 and 9 Inhibitors with Potent Antitumor Activity., 63 (6): [PMID:32129996] [10.1021/acs.jmedchem.9b02121] |
Source
Source(1):