| Entry |
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| Name |
Nilotinib hydrochloride dihydrate (JAN) |
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| Formula |
C28H22F3N7O. HCl. 2H2O
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| Exact mass |
601.1816
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| Mol weight |
602.0073
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| Structure |
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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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| 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
D12444 Nilotinib hydrochloride dihydrate (JAN)
Drug groups [BR:br08330]
Antineoplastic
DG01918 Tyrosine kinase inhibitor
DG03161 BCR-ABL inhibitor
DG00716 Nilotinib
D12444 Nilotinib hydrochloride dihydrate
Metabolizing enzyme substrate
DG02918 CYP2C8 substrate
DG00716 Nilotinib
D12444 Nilotinib hydrochloride dihydrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG00716 Nilotinib
D12444 Nilotinib hydrochloride dihydrate
Transporter substrate
DG01665 ABCB1 substrate
DG00716 Nilotinib
D12444 Nilotinib hydrochloride dihydrate
Target-based classification of drugs [BR:br08310]
Protein kinases
Receptor tyrosine kinases (RTK)
PDGFR family
PDGFR
D12444 Nilotinib hydrochloride dihydrate (JAN)
KIT (CD117)
D12444 Nilotinib hydrochloride dihydrate (JAN)
Non-receptor tyrosine kinases
ABL family
BCR-ABL [HSA_VAR:25v1]
D12444 Nilotinib hydrochloride dihydrate (JAN)
Drug metabolizing enzymes and transporters [br08309.html]
Drug metabolizing enzymes
D12444
Drug transporters
D12444
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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| LinkDB |
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| KCF data |
ATOM 42
1 C8y C 24.8037 -15.7651
2 C8x C 24.8037 -14.3637
3 C8y C 23.6126 -13.6631
4 C8x C 22.3514 -14.3637
5 C8y C 22.3514 -15.7651
6 C8x C 23.6126 -16.4658
7 N1b N 21.1603 -16.4658
8 C5a C 19.9691 -15.7651
9 C8y C 18.7780 -16.4658
10 C8x C 17.5168 -15.7651
11 C8y C 16.3256 -16.4658
12 C8y C 16.3256 -17.8671
13 C8x C 17.5168 -18.5678
14 C8x C 18.7780 -17.8671
15 N1b N 15.1345 -15.8352
16 C8y C 13.8733 -16.5358
17 N5x N 12.6821 -15.8352
18 C8y C 11.4910 -16.5358
19 C8x C 11.4910 -17.9372
20 C8x C 12.6821 -18.6378
21 N5x N 13.8733 -17.9372
22 C8y C 10.1597 -15.8352
23 C8x C 10.1597 -14.4338
24 N5x N 8.9686 -13.7331
25 C8x C 7.7774 -14.4338
26 C8x C 7.7774 -15.8352
27 C8x C 8.9686 -16.5358
28 C1a C 15.1345 -18.5678
29 O5a O 19.9691 -14.3637
30 C8x C 25.9949 -17.8671
31 N4y N 25.9949 -16.4658
32 N5x N 27.3962 -18.2875
33 C8y C 28.1670 -17.1664
34 C8x C 27.3262 -16.0454
35 C1d C 23.6126 -12.2617
36 X F 22.1412 -12.2617
37 C1a C 29.5683 -17.1664
38 X F 24.9439 -12.2617
39 X F 23.6126 -10.8604
40 X Cl 23.4725 -18.8480
41 O0 O 30.2628 -11.5003
42 O0 O 30.2400 -13.6500
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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