| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4867033
Max Phase: Preclinical
Molecular Formula: C21H18ClN5O2
Molecular Weight: 407.86
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc2ncnc(NCc3ccc(Cl)c(C(=O)N4CCOCC4)c3)c2c1
Standard InChI: InChI=1S/C21H18ClN5O2/c22-18-3-1-15(10-16(18)21(28)27-5-7-29-8-6-27)12-24-20-17-9-14(11-23)2-4-19(17)25-13-26-20/h1-4,9-10,13H,5-8,12H2,(H,24,25,26)
Standard InChI Key: MQZSJFVVSGBHEX-UHFFFAOYSA-N
Associated Targets(Human)
Cyclin-dependent kinase 1 3927 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: 407.86 | Molecular Weight (Monoisotopic): 407.1149 | AlogP: 3.24 | #Rotatable Bonds: 4 |
| Polar Surface Area: 91.14 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.59 | CX LogP: 2.76 | CX LogD: 2.76 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.71 | Np Likeness Score: -2.05 |
References
| 1. (2019) Cdk8/cdk19 selective inhibitors and their use in anti-metastatic and chemopreventive methods for cancer, |
Source
Source(1):