| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5084067
Max Phase: Preclinical
Molecular Formula: C27H33FN8
Molecular Weight: 488.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4cn(C(C)C)c5ncccc45)n3)nc2)CC1
Standard InChI: InChI=1S/C27H33FN8/c1-18(2)35-12-10-34(11-13-35)16-20-7-8-24(30-14-20)32-27-31-15-23(28)25(33-27)22-17-36(19(3)4)26-21(22)6-5-9-29-26/h5-9,14-15,17-19H,10-13,16H2,1-4H3,(H,30,31,32,33)
Standard InChI Key: BKMZBHQCZLDPLV-UHFFFAOYSA-N
Associated Targets(Human)
RPMI-8226 44974 Activities
CDK6/cyclin D1 322 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cyclin-dependent kinase 1/cyclin B1 1887 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CDK2/Cyclin A2 2260 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CDK3/Cyclin E 905 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cyclin-dependent kinase 4/cyclin D1 2340 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cyclin-dependent kinase 5/CDK5 activator 1 3697 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cyclin-dependent kinase 7/ cyclin H 714 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CDK9/cyclin T1 2643 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cyclin-dependent kinase 14/Cyclin-Y 136 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cyclin-Y/Cyclin-dependent kinase 16 38 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CDK17/Cyclin-Y 22 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CDK18/Cyclin Y 31 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cyclin-dependent kinase 4/6 19 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
U-266 527 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
K562 73714 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HL-60 67320 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CWR22R 2180 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HEK293 82097 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Spleen 906 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Liver 8163 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Heart 1016 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Lung 1108 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Kidney 1278 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 488.62 | Molecular Weight (Monoisotopic): 488.2812 | AlogP: 4.88 | #Rotatable Bonds: 7 |
| Polar Surface Area: 75.00 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.25 | CX Basic pKa: 8.21 | CX LogP: 4.53 | CX LogD: 3.65 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.40 | Np Likeness Score: -1.44 |
References
| 1. Yuan K, Kuang W, Chen W, Ji M, Min W, Zhu Y, Hou Y, Wang X, Li J, Wang L, Yang P.. (2022) Discovery of novel and orally bioavailable CDK 4/6 inhibitors with high kinome selectivity, low toxicity and long-acting stability for the treatment of multiple myeloma., 228 [PMID:34875521] [10.1016/j.ejmech.2021.114024] |
Source
Source(1):