| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4793422
Max Phase: Preclinical
Molecular Formula: C18H14N6
Molecular Weight: 314.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cn2c(n1)c(C#N)c(C)c1cnc(Nc3ccccc3)nc12
Standard InChI: InChI=1S/C18H14N6/c1-11-10-24-16(21-11)14(8-19)12(2)15-9-20-18(23-17(15)24)22-13-6-4-3-5-7-13/h3-7,9-10H,1-2H3,(H,20,22,23)
Standard InChI Key: XQLRYJBTUSYPJV-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: 314.35 | Molecular Weight (Monoisotopic): 314.1280 | AlogP: 3.51 | #Rotatable Bonds: 2 |
| Polar Surface Area: 78.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.90 | CX Basic pKa: 4.06 | CX LogP: 2.84 | CX LogD: 2.84 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.61 | Np Likeness Score: -1.46 |
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):