| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4788066
Max Phase: Preclinical
Molecular Formula: C22H21N7O
Molecular Weight: 399.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cn2c(n1)c(C#N)c(C)c1cnc(Nc3ccc(N4CCOCC4)cc3)nc12
Standard InChI: InChI=1S/C22H21N7O/c1-14-13-29-20(25-14)18(11-23)15(2)19-12-24-22(27-21(19)29)26-16-3-5-17(6-4-16)28-7-9-30-10-8-28/h3-6,12-13H,7-10H2,1-2H3,(H,24,26,27)
Standard InChI Key: WKDAVYSGZOPRNY-UHFFFAOYSA-N
Associated Targets(Human)
CDK4/Cyclin D3 681 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: 399.46 | Molecular Weight (Monoisotopic): 399.1808 | AlogP: 3.35 | #Rotatable Bonds: 3 |
| Polar Surface Area: 91.37 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.06 | CX LogP: 2.73 | CX LogD: 2.73 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.56 | Np Likeness Score: -1.72 |
References
| 1. Shi C,Wang Q,Liao X,Ge H,Huo G,Zhang L,Chen N,Zhai X,Hong Y,Wang L,Wang Z,Shi W,Mao Y,Yu J,Ke Y,Xia G. (2020) Discovery of a novel series of imidazo[1',2':1,6]pyrido[2,3-d]pyrimidin derivatives as potent cyclin-dependent kinase 4/6 inhibitors., 193 [PMID:32200202] [10.1016/j.ejmech.2020.112239] |
Source
Source(1):