| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5203771
Max Phase: Preclinical
Molecular Formula: C27H28ClFN4O4
Molecular Weight: 527.00
Associated Items:
Representations
Canonical SMILES: CCN1C(=O)COc2c(CN3CCOCC3)cc(Nc3cc(-c4ccc(F)cc4OC)c(Cl)cn3)cc21
Standard InChI: InChI=1S/C27H28ClFN4O4/c1-3-33-23-12-19(10-17(27(23)37-16-26(33)34)15-32-6-8-36-9-7-32)31-25-13-21(22(28)14-30-25)20-5-4-18(29)11-24(20)35-2/h4-5,10-14H,3,6-9,15-16H2,1-2H3,(H,30,31)
Standard InChI Key: FQNRQVUJLCVBJO-UHFFFAOYSA-N
Associated Targets(Human)
CDK9/cyclin T1 2643 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 527.00 | Molecular Weight (Monoisotopic): 526.1783 | AlogP: 4.87 | #Rotatable Bonds: 7 |
| Polar Surface Area: 76.16 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.64 | CX LogP: 3.75 | CX LogD: 3.74 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.47 | Np Likeness Score: -1.47 |
References
| 1. Wang X, Liu X, Huang J, Liu C, Li H, Wang C, Hong Q, Lei Y, Xia J, Yu Z, Dong R, Xu J, Tu Z, Duan C, Li S, Lu T, Tang W, Chen Y.. (2022) Discovery of 2H-benzo[b][1,4]oxazin-3(4H)-one derivatives as potent and selective CDK9 inhibitors that enable transient target engagement for the treatment of hematologic malignancies., 238 [PMID:35605362] [10.1016/j.ejmech.2022.114461] |
Source
Source(1):