| Entry |
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| Name |
Nilotinib (USAN/INN) |
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| Formula |
C28H22F3N7O
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| Exact mass |
529.1838
|
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| Mol weight |
529.5158
|
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| Structure |
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| Simcomp |
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| Class |
Antineoplastic
DG01918 Tyrosine kinase inhibitor
DG03161 BCR-ABL inhibitor
Metabolizing enzyme substrate
DG02918 CYP2C8 substrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
Transporter substrate
DG01665 ABCB1 substrate
|
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| Remark |
| Product (DG00716): | D06413<JP/US> |
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| Efficacy |
Antineoplastic, Tyrosine kinase inhibitor |
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| Target |
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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 |
|
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| Structure map |
| map07045 | Antineoplastics - protein kinase inhibitors |
|
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| Brite |
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
L01 ANTINEOPLASTIC AGENTS
L01E PROTEIN KINASE INHIBITORS
L01EA BCR-ABL tyrosine kinase inhibitors
L01EA03 Nilotinib
D08953 Nilotinib (USAN/INN)
Drug groups [BR:br08330]
Antineoplastic
DG01918 Tyrosine kinase inhibitor
DG03161 BCR-ABL inhibitor
DG00716 Nilotinib
D08953 Nilotinib
Metabolizing enzyme substrate
DG02918 CYP2C8 substrate
DG00716 Nilotinib
D08953 Nilotinib
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG00716 Nilotinib
D08953 Nilotinib
Transporter substrate
DG01665 ABCB1 substrate
DG00716 Nilotinib
D08953 Nilotinib
Target-based classification of drugs [BR:br08310]
Protein kinases
Receptor tyrosine kinases (RTK)
PDGFR family
PDGFR
D08953 Nilotinib (USAN/INN)
KIT (CD117)
D08953 Nilotinib (USAN/INN)
Non-receptor tyrosine kinases
ABL family
BCR-ABL [HSA_VAR:25v1]
D08953 Nilotinib (USAN/INN)
Drug metabolizing enzymes and transporters [br08309.html]
Drug metabolizing enzymes
D08953
Drug transporters
D08953
Drug groups [BR:br08330]
Antineoplastic
DG01918 Tyrosine kinase inhibitor
DG03161 BCR-ABL inhibitor
DG00716 Nilotinib
Metabolizing enzyme substrate
DG02918 CYP2C8 substrate
DG00716 Nilotinib
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG00716 Nilotinib
Transporter substrate
DG01665 ABCB1 substrate
DG00716 Nilotinib
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| Other DBs |
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| KCF data |
ATOM 39
1 C8y C 24.8105 -17.2351
2 C8x C 24.8105 -15.8338
3 C8y C 23.6194 -15.1331
4 C8x C 22.3582 -15.8338
5 C8y C 22.3582 -17.2351
6 C8x C 23.6194 -17.9357
7 N1b N 21.1671 -17.9357
8 C5a C 19.9760 -17.2351
9 C8y C 18.7849 -17.9357
10 C8x C 17.5237 -17.2351
11 C8y C 16.3326 -17.9357
12 C8y C 16.3326 -19.3370
13 C8x C 17.5237 -20.0377
14 C8x C 18.7849 -19.3370
15 N1b N 15.1415 -17.3051
16 C8y C 13.8804 -18.0058
17 N5x N 12.6892 -17.3051
18 C8y C 11.4981 -18.0058
19 C8x C 11.4981 -19.4071
20 C8x C 12.6892 -20.1077
21 N5x N 13.8804 -19.4071
22 C8y C 10.1669 -17.3051
23 C8x C 10.1669 -15.9038
24 N5x N 8.9758 -15.2032
25 C8x C 7.7847 -15.9038
26 C8x C 7.7847 -17.3051
27 C8x C 8.9758 -18.0058
28 C1a C 15.1415 -20.0377
29 O5a O 19.9760 -15.8338
30 C8x C 26.0016 -19.3370
31 N4y N 26.0016 -17.9357
32 N5x N 27.4029 -19.7574
33 C8y C 28.1736 -18.6364
34 C8x C 27.3328 -17.5153
35 C1d C 23.6193 -13.7318
36 X F 22.2180 -13.7318
37 C1a C 29.5749 -18.6364
38 X F 25.0206 -13.7318
39 X F 23.6193 -12.3305
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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