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ID: ALA5207141
Max Phase: Preclinical
Molecular Formula: C28H30F2N6O4
Molecular Weight: 552.58
Associated Items:
Representations
Canonical SMILES: CCN1C(=O)COc2c(CN3CCN(C(C)=O)CC3)cc(Nc3ncc(F)c(-c4ccc(F)cc4OC)n3)cc21
Standard InChI: InChI=1S/C28H30F2N6O4/c1-4-36-23-13-20(32-28-31-14-22(30)26(33-28)21-6-5-19(29)12-24(21)39-3)11-18(27(23)40-16-25(36)38)15-34-7-9-35(10-8-34)17(2)37/h5-6,11-14H,4,7-10,15-16H2,1-3H3,(H,31,32,33)
Standard InChI Key: YKSDGHNGKNMUGI-UHFFFAOYSA-N
Associated Targets(Human)
CDK9/cyclin T1 2643 Activities
MV4-11 7307 Activities
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Cyclin-dependent kinase 1/cyclin B1 1887 Activities
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CDK4/Cyclin D3 681 Activities
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Cyclin-dependent kinase 7/ cyclin H 714 Activities
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CDK8/Cyclin C 1054 Activities
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CDK12/Cyclin K 892 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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Neurotrophic tyrosine kinase receptor type 2 3279 Activities
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Tyrosine-protein kinase JAK3 8349 Activities
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Mitogen-activated protein kinase kinase kinase kinase 4 2886 Activities
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NCI-H929 451 Activities
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MOLM-13 2241 Activities
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MM1.S 1111 Activities
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MOLT-4 49676 Activities
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HCT-116 91556 Activities
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A549 127892 Activities
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MDA-MB-231 73002 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 552.58 | Molecular Weight (Monoisotopic): 552.2297 | AlogP: 3.58 | #Rotatable Bonds: 7 |
| Polar Surface Area: 100.13 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.80 | CX LogP: 2.35 | CX LogD: 2.34 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.48 | Np Likeness Score: -1.49 |
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):