NILOTINIB HYDROCHLORIDE MONOHYDRATE

Search structure
Synonyms:
Status: Approved (2007)
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 5JHU0N1R6K

Structure
InChI Key YCBPQSYLYYBPDW-UHFFFAOYSA-N
Smile Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.Cl.O
InChI
InChI=1S/C28H22F3N7O.ClH.H2O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38;;/h3-16H,1-2H3,(H,35,39)(H,33,36,37);1H;1H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H25ClF3N7O2
Molecular Weight 584.0
AlogP 6.36
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 97.62
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 39.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Bcr/Abl fusion protein FDA

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Leukemia, Myelogenous, Chronic, BCR-ABL Positive 4 D015464 ClinicalTrials
Parkinson Disease 2 D010300 ClinicalTrials
Scleroderma, Systemic 2 D012595 ClinicalTrials
Breast Neoplasms 1 D001943 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL1201740
EPA CompTox DTXSID00238967
FDA SRS 5JHU0N1R6K
PubChem 16757572
SureChEMBL SCHEMBL235245
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