ITACITINIB ADIPATE

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: XZG407XE0Y

Structure
InChI Key CEGWJIQFBNFMHQ-UHFFFAOYSA-N
Smile N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1.O=C(O)CCCCC(=O)O
InChI
InChI=1S/C26H23F4N9O.C6H10O4/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;7-5(8)3-1-2-4-6(9)10/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35);1-4H2,(H,7,8)(H,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H33F4N9O5
Molecular Weight 699.67
AlogP 3.6
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 119.62
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 40.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Bronchiolitis Obliterans 1 D001989 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL3707409
FDA SRS XZG407XE0Y
PubChem 67390313
SureChEMBL SCHEMBL2392474
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