| Entry |
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| Name |
Nilotinib hydrochloride hydrate (JAN);
Tasigna (TN)
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| Formula |
C28H22F3N7O. HCl. H2O
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| Exact mass |
583.171
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| Mol weight |
583.992
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| Structure |
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| Activity |
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| Remark |
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| Comment |
Indications: Philadelphia chromosome positive chronic myeloid leukemia (Ph+ CML)
UGT1A1 (TA)7/(TA)7 genotype (UGT1A1*28) was associated with a increase in the risk of hyperbilirubinemia. Therefor, Nilotinib is used for UGT1A1*28 negative patients.
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| Target |
Bcr-Abl tyrosine kinase inhibitor [HSA: 25] [KO: K06619]; PDGFRA tyrosine kinase inhibitor [HSA: 5156] [KO: K04363]; PDGFRB tyrosine kinase inhibitor [HSA: 5159] [KO: K05089]; c-KIT tyrosine kinase inhibitor [HSA: 3815] [KO: K05091] |
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| Pathway |
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| Metabolism |
Enzyme: CYP3A4 [HSA: 1576], CYP2C8 [HSA: 1558]
Transporter: ABCB1 [HSA: 5243]
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| Interaction |
Genomic biomarker: UGT1A1*28 negative, Philadelphia chromosome positive
CYP inhibition: CYP3A [KO: K07424]
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| Structure map |
| Antineoplastics - protein kinases inhibitors |
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| Brite |
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
L01 ANTINEOPLASTIC AGENTS
L01X OTHER ANTINEOPLASTIC AGENTS
L01XE Protein kinase inhibitors
L01XE08 Nilotinib
D06413 Nilotinib hydrochloride hydrate (JAN)
USP drug classification [BR:br08302]
Antineoplastics
Molecular Target Inhibitors
Multitargeted Kinase Inhibitors, Bcr-Abl / c-kit Receptor Tyrosine Kinase Inhibitors
Nilotinib
D06413 Nilotinib hydrochloride hydrate (JAN)
Target-based classification of drugs [BR:br08310]
Cytokine receptors
Receptor tyrosine kinase
RTK class III (PDGF receptor family)
PDGFRA tyrosine kinase [HSA:5156] [KO:K04363]
Nilotinib [ATC:L01XE08]
D06413 Nilotinib hydrochloride hydrate (JAN)
PDGFRB tyrosine kinase [HSA:5159] [KO:K05089]
Nilotinib [ATC:L01XE08]
D06413 Nilotinib hydrochloride hydrate (JAN)
Protein kinases
Tyrosine protein kinases
Abl family
Bcr-Abl tyrosine kinase [HSA:25] [KO:K06619]
Nilotinib [ATC:L01XE08]
D06413 Nilotinib hydrochloride hydrate (JAN)
Antineoplastics [BR:br08308]
Molecularly targeted agents
Receptor tyrosine kinase inhibitors
Nilotinib [ATC:L01XE08]
D06413 Nilotinib hydrochloride hydrate (JAN)
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| Other DBs |
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| KCF data |
ATOM 41
1 C8y C 32.4721 -18.1486
2 C8x C 32.4721 -16.7459
3 C8y C 31.2798 -16.0446
4 C8x C 30.0173 -16.7459
5 C8y C 30.0173 -18.1486
6 C8x C 31.2798 -18.8499
7 N1b N 28.8250 -18.8499
8 C5a C 27.6328 -18.1486
9 C8y C 26.4405 -18.8499
10 C8x C 25.1779 -18.1486
11 C8y C 23.9857 -18.8499
12 C8y C 23.9857 -20.2525
13 C8x C 25.1779 -20.9539
14 C8x C 26.4405 -20.2525
15 N1b N 22.7934 -18.2187
16 C8y C 21.5309 -18.9199
17 N5x N 20.3387 -18.2187
18 C8y C 19.1464 -18.9199
19 C8x C 19.1464 -20.3227
20 C8x C 20.3387 -21.0240
21 N5x N 21.5309 -20.3227
22 C8y C 17.8841 -18.2187
23 C8x C 17.8841 -16.8161
24 N5x N 16.6918 -16.1147
25 C8x C 15.4995 -16.8161
26 C8x C 15.4995 -18.2187
27 C8x C 16.6918 -18.9199
28 C1a C 22.7934 -20.9539
29 O5a O 27.6326 -16.7207
30 C8x C 33.7016 -20.2382
31 N4y N 33.6900 -18.8385
32 N5x N 35.0363 -20.6599
33 C8y C 35.8498 -19.5208
34 C8x C 35.0176 -18.3950
35 C1d C 31.2973 -14.6211
36 X F 29.8274 -14.6211
37 C1a C 37.2325 -19.5095
38 X F 32.6271 -14.6211
39 X F 31.2973 -13.2212
40 X Cl 31.1503 -21.2102
41 O0 O 31.5001 -23.5201
BOND 43
1 18 19 2
2 19 20 1
3 20 21 2
4 21 16 1
5 3 4 2
6 18 22 1
7 4 5 1
8 5 6 2
9 6 1 1
10 9 10 2
11 10 11 1
12 22 23 2
13 23 24 1
14 24 25 2
15 25 26 1
16 26 27 2
17 27 22 1
18 11 12 2
19 12 13 1
20 13 14 2
21 14 9 1
22 11 15 1
23 5 7 1
24 15 16 1
25 7 8 1
26 12 28 1
27 1 2 2
28 8 9 1
29 2 3 1
30 16 17 2
31 17 18 1
32 8 29 2
33 30 31 1
34 1 31 1
35 30 32 2
36 32 33 1
37 33 34 2
38 31 34 1
39 3 35 1
40 35 36 1
41 33 37 1
42 35 38 1
43 35 39 1
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