NPASS drugs

Drug Information

Drug ID:	NPD6957
Drug Name:	Nilotinib Hydrochloride Monohydrate
Molecular Formula:	C28H22F3N7O.ClH.H2O
Canonical SMILES:	Cc1ncn(c1)c1cc(N=C(c2ccc(c(c2)Nc2nccc(n2)c2cccnc2)C)O)cc(c1)C(F)(F)F.O.Cl
Standard 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
Standard InCHIKey:	YCBPQSYLYYBPDW-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6957

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	551
0.1-0.2	5602
0.2-0.3	12163
0.3-0.4	8351
0.4-0.5	1973
0.5-0.6	1421
0.6-0.7	797
0.7-0.8	32
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7635	NPC472289
Intermediate Similarity	0.7628	NPC471603
Intermediate Similarity	0.7602	NPC130570
Intermediate Similarity	0.7489	NPC39092
Intermediate Similarity	0.7455	NPC132631
Intermediate Similarity	0.7455	NPC103687
Intermediate Similarity	0.7383	NPC475070
Intermediate Similarity	0.735	NPC317054
Intermediate Similarity	0.733	NPC304926
Intermediate Similarity	0.733	NPC476041
Intermediate Similarity	0.7304	NPC48938
Intermediate Similarity	0.7273	NPC324149
Intermediate Similarity	0.7273	NPC282247
Intermediate Similarity	0.7264	NPC265576
Intermediate Similarity	0.7246	NPC254762
Intermediate Similarity	0.72	NPC164664
Intermediate Similarity	0.7129	NPC313791
Intermediate Similarity	0.7128	NPC476219
Intermediate Similarity	0.7119	NPC295452
Intermediate Similarity	0.7119	NPC171393
Intermediate Similarity	0.7118	NPC107160
Intermediate Similarity	0.7087	NPC477891
Intermediate Similarity	0.7044	NPC208060
Intermediate Similarity	0.7035	NPC193267
Intermediate Similarity	0.7035	NPC213530
Intermediate Similarity	0.7035	NPC470203
Intermediate Similarity	0.7032	NPC475288
Intermediate Similarity	0.7023	NPC474916
Intermediate Similarity	0.7019	NPC284678
Intermediate Similarity	0.701	NPC288445
Intermediate Similarity	0.7	NPC166492
Intermediate Similarity	0.7	NPC473362
Remote Similarity	0.6995	NPC476688
Remote Similarity	0.6995	NPC476686
Remote Similarity	0.6995	NPC105758
Remote Similarity	0.6986	NPC15102
Remote Similarity	0.6986	NPC470500
Remote Similarity	0.6986	NPC470505
Remote Similarity	0.6985	NPC131718
Remote Similarity	0.6985	NPC470204
Remote Similarity	0.6983	NPC116622
Remote Similarity	0.6982	NPC5145
Remote Similarity	0.698	NPC278874
Remote Similarity	0.6976	NPC280852
Remote Similarity	0.6976	NPC203754
Remote Similarity	0.6976	NPC150048
Remote Similarity	0.6968	NPC477111
Remote Similarity	0.6927	NPC469308
Remote Similarity	0.6927	NPC297034
Remote Similarity	0.692	NPC30540
Remote Similarity	0.6915	NPC317105
Remote Similarity	0.6906	NPC167860
Remote Similarity	0.6906	NPC123976
Remote Similarity	0.6891	NPC477861
Remote Similarity	0.6884	NPC195314
Remote Similarity	0.6878	NPC477113
Remote Similarity	0.6869	NPC476297
Remote Similarity	0.6867	NPC156003
Remote Similarity	0.6866	NPC225018
Remote Similarity	0.6866	NPC224632
Remote Similarity	0.6866	NPC212213
Remote Similarity	0.6857	NPC472294
Remote Similarity	0.6854	NPC95783
Remote Similarity	0.6853	NPC2497
Remote Similarity	0.6847	NPC49217
Remote Similarity	0.6842	NPC63109
Remote Similarity	0.6842	NPC144114
Remote Similarity	0.6838	NPC69843
Remote Similarity	0.6837	NPC282531
Remote Similarity	0.6835	NPC476167
Remote Similarity	0.6832	NPC102423
Remote Similarity	0.6832	NPC476118
Remote Similarity	0.6826	NPC216221
Remote Similarity	0.6824	NPC6215
Remote Similarity	0.6818	NPC325903
Remote Similarity	0.6816	NPC116555
Remote Similarity	0.6816	NPC122141
Remote Similarity	0.6815	NPC74619
Remote Similarity	0.6812	NPC250178
Remote Similarity	0.681	NPC313884
Remote Similarity	0.681	NPC98371
Remote Similarity	0.6798	NPC469727
Remote Similarity	0.6795	NPC314954
Remote Similarity	0.6789	NPC192315
Remote Similarity	0.6784	NPC250835
Remote Similarity	0.6783	NPC77022
Remote Similarity	0.6779	NPC59269
Remote Similarity	0.6766	NPC92796
Remote Similarity	0.6766	NPC135141
Remote Similarity	0.6754	NPC251936
Remote Similarity	0.6742	NPC211813
Remote Similarity	0.6737	NPC21461
Remote Similarity	0.6734	NPC469786
Remote Similarity	0.6734	NPC73952
Remote Similarity	0.6734	NPC259644
Remote Similarity	0.6734	NPC469760
Remote Similarity	0.6734	NPC469763
Remote Similarity	0.6734	NPC469765
Remote Similarity	0.6734	NPC25008
Remote Similarity	0.6732	NPC63751
Remote Similarity	0.6732	NPC317430
Remote Similarity	0.6726	NPC54981
Remote Similarity	0.6726	NPC242923
Remote Similarity	0.6725	NPC267811
Remote Similarity	0.6717	NPC40070
Remote Similarity	0.6714	NPC171171
Remote Similarity	0.6713	NPC99666
Remote Similarity	0.6712	NPC239954
Remote Similarity	0.6709	NPC214980
Remote Similarity	0.6701	NPC201380
Remote Similarity	0.6701	NPC179787
Remote Similarity	0.67	NPC120070
Remote Similarity	0.67	NPC75540
Remote Similarity	0.67	NPC70922
Remote Similarity	0.67	NPC212376
Remote Similarity	0.67	NPC211572
Remote Similarity	0.67	NPC80597
Remote Similarity	0.6698	NPC108011
Remote Similarity	0.6698	NPC231536
Remote Similarity	0.6696	NPC149014
Remote Similarity	0.6696	NPC473310
Remote Similarity	0.6695	NPC295228
Remote Similarity	0.6683	NPC471579
Remote Similarity	0.6683	NPC470233
Remote Similarity	0.6682	NPC198673
Remote Similarity	0.6682	NPC233936
Remote Similarity	0.6681	NPC471506
Remote Similarity	0.6667	NPC321911
Remote Similarity	0.6667	NPC478184
Remote Similarity	0.6667	NPC476451
Remote Similarity	0.6667	NPC215795
Remote Similarity	0.6667	NPC472066
Remote Similarity	0.6667	NPC478182
Remote Similarity	0.6667	NPC176199
Remote Similarity	0.6667	NPC57398
Remote Similarity	0.6667	NPC472031
Remote Similarity	0.6667	NPC314957
Remote Similarity	0.6667	NPC472067
Remote Similarity	0.6652	NPC176538
Remote Similarity	0.6652	NPC208284
Remote Similarity	0.6652	NPC173344
Remote Similarity	0.665	NPC63545
Remote Similarity	0.665	NPC44773
Remote Similarity	0.665	NPC215584
Remote Similarity	0.6637	NPC200836
Remote Similarity	0.6637	NPC476116
Remote Similarity	0.6637	NPC53144
Remote Similarity	0.6636	NPC168911
Remote Similarity	0.6636	NPC62749
Remote Similarity	0.6635	NPC472123
Remote Similarity	0.6634	NPC129721
Remote Similarity	0.6633	NPC105818
Remote Similarity	0.6633	NPC24678
Remote Similarity	0.6623	NPC193370
Remote Similarity	0.6621	NPC242209
Remote Similarity	0.662	NPC204717
Remote Similarity	0.6619	NPC151939
Remote Similarity	0.6619	NPC326575
Remote Similarity	0.6618	NPC194411
Remote Similarity	0.6616	NPC470111
Remote Similarity	0.6616	NPC469811
Remote Similarity	0.6609	NPC477110
Remote Similarity	0.6606	NPC329541
Remote Similarity	0.6604	NPC307191
Remote Similarity	0.6604	NPC314394
Remote Similarity	0.6603	NPC469938
Remote Similarity	0.6602	NPC160105
Remote Similarity	0.6602	NPC49954
Remote Similarity	0.6602	NPC474561
Remote Similarity	0.6597	NPC160666
Remote Similarity	0.6594	NPC473757
Remote Similarity	0.6593	NPC71238
Remote Similarity	0.6591	NPC229332
Remote Similarity	0.6591	NPC77555
Remote Similarity	0.6589	NPC314002
Remote Similarity	0.6585	NPC472068
Remote Similarity	0.6585	NPC311276
Remote Similarity	0.6585	NPC97367
Remote Similarity	0.6584	NPC469785
Remote Similarity	0.658	NPC27041
Remote Similarity	0.6579	NPC124636
Remote Similarity	0.6578	NPC476124
Remote Similarity	0.6578	NPC476121
Remote Similarity	0.6577	NPC106771
Remote Similarity	0.6577	NPC205254
Remote Similarity	0.6577	NPC249040
Remote Similarity	0.6577	NPC19872
Remote Similarity	0.6577	NPC23420
Remote Similarity	0.6577	NPC303820
Remote Similarity	0.6573	NPC472109
Remote Similarity	0.6573	NPC220765
Remote Similarity	0.6573	NPC472110
Remote Similarity	0.657	NPC201700
Remote Similarity	0.657	NPC41679
Remote Similarity	0.6569	NPC469554
Remote Similarity	0.6569	NPC25899
Remote Similarity	0.6569	NPC101543
Remote Similarity	0.6558	NPC94752
Remote Similarity	0.6557	NPC16659
Remote Similarity	0.6557	NPC24864

Drug Structure

NPD6957 OpenBabel08211711352D 45 47 0 0 0 0 0 0 0 0999 V2000 9.5674 -7.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0996 -0.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9945 -5.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0900 -6.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7583 -7.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8538 -7.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2809 -7.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9945 -4.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3764 -7.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7583 -5.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2358 -6.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3313 -4.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1403 -4.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1854 -4.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3908 -2.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0807 -2.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6629 -7.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7135 -1.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8538 -6.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1854 -5.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3313 -5.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1403 -5.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2358 -4.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2809 -6.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6629 -6.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9493 -5.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4719 -6.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4267 -6.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9045 -7.0123 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9490 -7.0123 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5222 -5.5855 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 14.0900 -4.0189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4719 -7.1522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7580 -1.3672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0448 -6.1078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3764 -5.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5674 -5.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2358 -2.9744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9493 -4.5411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7891 -7.2511 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5222 -10.2855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5674 -4.5411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8538 -4.0189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5222 -10.2855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5222 -10.2855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 20 1 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 19 1 0 0 0 0 7 9 2 0 0 0 0 7 24 1 0 0 0 0 8 32 2 0 0 0 0 9 33 1 0 0 0 0 10 19 2 0 0 0 0 10 25 1 0 0 0 0 11 21 2 0 0 0 0 11 22 1 0 0 0 0 12 21 1 0 0 0 0 12 23 2 0 0 0 0 13 22 2 0 0 0 0 13 23 1 0 0 0 0 14 20 2 0 0 0 0 14 32 1 0 0 0 0 15 18 2 0 0 0 0 15 38 1 0 0 0 0 16 34 2 0 0 0 0 16 38 1 0 0 0 0 17 25 2 0 0 0 0 18 34 1 0 0 0 0 19 26 1 0 0 0 0 20 24 1 0 0 0 0 21 28 1 0 0 0 0 22 35 1 0 0 0 0 23 38 1 0 0 0 0 24 36 2 0 0 0 0 25 37 1 0 0 0 0 26 35 2 3 0 0 0 26 39 1 0 0 0 0 27 33 2 0 0 0 0 27 36 1 0 0 0 0 27 37 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 37 42 1 0 0 0 0 39 43 1 0 0 0 0 41 44 1 0 0 0 0 41 45 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	529.18
ALogP	1.6908
MLogP	3.33
XLogP	6.944
HDA	8
HBD	2
Rotatable Bonds	13
TPSA	100.59
RO5 Violation	1