| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4858679
Max Phase: Preclinical
Molecular Formula: C22H22N6O
Molecular Weight: 386.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc2ncnc(NCCc3ccc(C(=O)N4CCC(N)C4)cc3)c2c1
Standard InChI: InChI=1S/C22H22N6O/c23-12-16-3-6-20-19(11-16)21(27-14-26-20)25-9-7-15-1-4-17(5-2-15)22(29)28-10-8-18(24)13-28/h1-6,11,14,18H,7-10,13,24H2,(H,25,26,27)
Standard InChI Key: AACMTGFJUPSOMN-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: 386.46 | Molecular Weight (Monoisotopic): 386.1855 | AlogP: 2.33 | #Rotatable Bonds: 5 |
| Polar Surface Area: 107.93 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.38 | CX LogP: 1.81 | CX LogD: -0.13 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.70 | Np Likeness Score: -1.52 |
References
| 1. (2019) Cdk8/cdk19 selective inhibitors and their use in anti-metastatic and chemopreventive methods for cancer, |
Source
Source(1):