Chemical Component Summary | |
|---|---|
| Name | Itacitinib |
| Synonyms | 2-[1-[1-[3-fluoranyl-2-(trifluoromethyl)pyridin-4-yl]carbonylpiperidin-4-yl]-3-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]ethanenitrile |
| Identifiers | 2-[1-[1-[3-fluoranyl-2-(trifluoromethyl)pyridin-4-yl]carbonylpiperidin-4-yl]-3-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]ethanenitrile |
| Formula | C26 H23 F4 N9 O |
| Molecular Weight | 553.514 |
| Type | NON-POLYMER |
| Isomeric SMILES | c1c[nH]c2c1c(ncn2)c3cnn(c3)C4(CN(C4)C5CCN(CC5)C(=O)c6ccnc(c6F)C(F)(F)F)CC#N |
| InChI | InChI=1S/C26H23F4N9O/c27-20-18(1-7-32-22(20)26(28,29)30)24(40)37-9-3-17(4-10-37)38-13-25(14-38,5-6-31)39-12-16(11-36-39)21-19-2-8-33-23(19)35-15-34-21/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35) |
| InChIKey | KTBSXLIQKWEBRB-UHFFFAOYSA-N |
Chemical Details | |
|---|---|
| Formal Charge | 0 |
| Atom Count | 63 |
| Chiral Atom Count | 0 |
| Bond Count | 68 |
| Aromatic Bond Count | 21 |
Drug Info: DrugBank
| DrugBank ID | DB12154? |
|---|---|
| Name | Itacitinib |
| Groups | investigational |
| Description | Itacitinib has been used in trials studying the treatment of Melanoma, Carcinoma, Metastatic Cancer, Endometrial Cancer, and B-cell Malignancies, among others. |
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| Categories |
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| ATC-Code | L04AA46 |
| CAS number | 1334298-90-6 |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 53380437 |
| ChEMBL | CHEMBL3622820 |
