Nilotinib - Small Molecule (ID:10099-101)

HMS LINCS ID: 10099-101
Name: Nilotinib
Alternative Names: AMN-107
LINCS ID: LSM-1099
PubChem CID: 644241
ChEBI ID:
ChEMBL ID: 255863
Molecular Mass: 529.18
InChi: InChI=1S/C28H22F3N7O/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)
InChi Key: HHZIURLSWUIHRB-UHFFFAOYSA-N
SMILES: CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)N3C=C(N=C3)C)C(F)(F)F)NC4=NC=CC(=N4)C5=CN=CC=C5
Relevant Citations:
Comments:
Date Publicly Available:
Most Recent Update: 2016-04-04

Target Affinity:

(see Study 20000)
Target Affinity Spectrum Value HUGO Gene Name
1
(Kd <100 nM)
ABL1, ABL2, BCR, CA1, CA2, CA7, CA9, Car15, CSF1R, DDR1, DDR2, EPHA8, FRK, KIT, LCK, MAP3K20, MAPK11, PDGFRA, PDGFRB, TKT
2
(equivalent to 100 nM ≤ Kd < 1µM)
BLK, CA12, CA14, CA3, CA4, CA6, CDC42BPB, EPHA1, EPHA2, EPHA3, EPHA4, EPHA6, EPHB2, EPHB4, EPHB6, FGR, FPGT-TNNI3K, HCK, LYN, MAP2K5, MAP4K1, MAPK14, MAPK8, NTRK2, NTRK3, PF3D7_0217500, RET, TNNI3K
3
(equivalent to 1µM ≤ Kd < 10 µM)
BRAF, CA5A, Car13, CLK1, CLK4, CSK, EPHA5, EPHB1, EPHB3, FYN, MAPK10, MAPK9, PIP4K2C, RAF1, SRC, STK10, TAOK1, TAOK3, TEK, TIE1, YES1
10
(confirmed non-binding)
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Batch Information for HMSL10099-101-1:

HMS LINCS Batch ID: 10099-101-1
Provider: Haoyuan chemexpress
Provider Batch ID: HY-10159-20110128
Salt: 101
Molecular Formula: C28H22F3N7O
Molecular Weight: 529.52
Purity:
Purification Method:
Chemical Synthesis Reference:
Comments:
Date Publicly Available: 2011-07-15
Most Recent Update: 2016-04-04

HMS QC Testing Events for HMSL10099-101-1:

Date HMS QC Outcome Comment Files
03/13/2015 PASS HMSL10099-101-1_LCMS.pdf