NPASS drugs

Drug Information

Drug ID:	NPD6711
Drug Name:	Radotinib
Molecular Formula:	C27H21F3N8O
Canonical SMILES:	Cc1ncn(c1)c1cc(N=C(c2ccc(c(c2)Nc2nccc(n2)c2nccnc2)C)O)cc(c1)C(F)(F)F
Standard InCHI:	InChI=1S/C27H21F3N8O/c1-16-3-4-18(9-23(16)37-26-33-6-5-22(36-26)24-13-31-7-8-32-24)25(39)35-20-10-19(27(28,29)30)11-21(12-20)38-14-17(2)34-15-38/h3-15H,1-2H3,(H,35,39)(H,33,36,37)
Standard InCHIKey:	DUPWHXBITIZIKZ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6711

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	5600
0.2-0.3	12309
0.3-0.4	8213
0.4-0.5	1972
0.5-0.6	1483
0.6-0.7	739
0.7-0.8	23
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	0.7549	NPC472289
Intermediate Similarity	0.7546	NPC471603
Intermediate Similarity	0.7523	NPC130570
Intermediate Similarity	0.7414	NPC39092
Intermediate Similarity	0.7378	NPC103687
Intermediate Similarity	0.7378	NPC132631
Intermediate Similarity	0.7302	NPC475070
Intermediate Similarity	0.7264	NPC317054
Intermediate Similarity	0.7252	NPC304926
Intermediate Similarity	0.7252	NPC476041
Intermediate Similarity	0.722	NPC48938
Intermediate Similarity	0.7195	NPC282247
Intermediate Similarity	0.719	NPC324149
Intermediate Similarity	0.7183	NPC265576
Intermediate Similarity	0.7163	NPC254762
Intermediate Similarity	0.7118	NPC107160
Intermediate Similarity	0.7114	NPC164664
Intermediate Similarity	0.7046	NPC171393
Intermediate Similarity	0.7046	NPC295452
Intermediate Similarity	0.7044	NPC313791
Intermediate Similarity	0.7041	NPC476219
Intermediate Similarity	0.701	NPC288445
Intermediate Similarity	0.7005	NPC477891
Remote Similarity	0.6961	NPC208060
Remote Similarity	0.696	NPC213530
Remote Similarity	0.696	NPC193267
Remote Similarity	0.6955	NPC475288
Remote Similarity	0.695	NPC470203
Remote Similarity	0.6944	NPC474916
Remote Similarity	0.6938	NPC284678
Remote Similarity	0.6923	NPC166492
Remote Similarity	0.6923	NPC473362
Remote Similarity	0.6912	NPC105758
Remote Similarity	0.6912	NPC476686
Remote Similarity	0.6912	NPC476688
Remote Similarity	0.691	NPC116622
Remote Similarity	0.6909	NPC470505
Remote Similarity	0.6909	NPC470500
Remote Similarity	0.6906	NPC5145
Remote Similarity	0.6905	NPC15102
Remote Similarity	0.69	NPC470204
Remote Similarity	0.69	NPC131718
Remote Similarity	0.6897	NPC278874
Remote Similarity	0.6893	NPC203754
Remote Similarity	0.6893	NPC150048
Remote Similarity	0.6893	NPC280852
Remote Similarity	0.6892	NPC477111
Remote Similarity	0.6849	NPC469308
Remote Similarity	0.6849	NPC30540
Remote Similarity	0.6845	NPC297034
Remote Similarity	0.6838	NPC69843
Remote Similarity	0.6837	NPC282531
Remote Similarity	0.6832	NPC317105
Remote Similarity	0.6832	NPC476118
Remote Similarity	0.683	NPC123976
Remote Similarity	0.683	NPC167860
Remote Similarity	0.682	NPC477861
Remote Similarity	0.6812	NPC250178
Remote Similarity	0.6806	NPC195314
Remote Similarity	0.6802	NPC477113
Remote Similarity	0.6795	NPC156003
Remote Similarity	0.6789	NPC212213
Remote Similarity	0.6784	NPC476297
Remote Similarity	0.6782	NPC225018
Remote Similarity	0.6782	NPC224632
Remote Similarity	0.6781	NPC2497
Remote Similarity	0.6777	NPC472294
Remote Similarity	0.6776	NPC95783
Remote Similarity	0.6774	NPC63109
Remote Similarity	0.6765	NPC49217
Remote Similarity	0.6762	NPC144114
Remote Similarity	0.6758	NPC476167
Remote Similarity	0.6753	NPC216221
Remote Similarity	0.6752	NPC6215
Remote Similarity	0.6749	NPC102423
Remote Similarity	0.6747	NPC74619
Remote Similarity	0.6741	NPC116555
Remote Similarity	0.6738	NPC313884
Remote Similarity	0.6738	NPC98371
Remote Similarity	0.6737	NPC21461
Remote Similarity	0.6734	NPC325903
Remote Similarity	0.6733	NPC122141
Remote Similarity	0.6726	NPC54981
Remote Similarity	0.6726	NPC242923
Remote Similarity	0.6725	NPC469727
Remote Similarity	0.6723	NPC314954
Remote Similarity	0.6712	NPC192315
Remote Similarity	0.6711	NPC250835
Remote Similarity	0.671	NPC77022
Remote Similarity	0.67	NPC120070
Remote Similarity	0.6699	NPC59269
Remote Similarity	0.6683	NPC92796
Remote Similarity	0.6683	NPC135141
Remote Similarity	0.6681	NPC251936
Remote Similarity	0.6667	NPC211813
Remote Similarity	0.6652	NPC267811
Remote Similarity	0.665	NPC469765
Remote Similarity	0.665	NPC63751
Remote Similarity	0.665	NPC25008
Remote Similarity	0.665	NPC259644
Remote Similarity	0.665	NPC469760
Remote Similarity	0.665	NPC73952
Remote Similarity	0.665	NPC469786
Remote Similarity	0.665	NPC469763
Remote Similarity	0.665	NPC317430
Remote Similarity	0.6638	NPC214980
Remote Similarity	0.6636	NPC99666
Remote Similarity	0.6636	NPC171171
Remote Similarity	0.6636	NPC239954
Remote Similarity	0.6633	NPC40070
Remote Similarity	0.6625	NPC295228
Remote Similarity	0.6623	NPC149014
Remote Similarity	0.6623	NPC473310
Remote Similarity	0.662	NPC108011
Remote Similarity	0.662	NPC231536
Remote Similarity	0.6617	NPC212376
Remote Similarity	0.6617	NPC70922
Remote Similarity	0.6617	NPC80597
Remote Similarity	0.6617	NPC75540
Remote Similarity	0.6617	NPC211572
Remote Similarity	0.6616	NPC201380
Remote Similarity	0.6616	NPC179787
Remote Similarity	0.6609	NPC471506
Remote Similarity	0.6606	NPC198673
Remote Similarity	0.6604	NPC233936
Remote Similarity	0.6603	NPC471579
Remote Similarity	0.66	NPC470233
Remote Similarity	0.6599	NPC472066
Remote Similarity	0.6599	NPC472031
Remote Similarity	0.6599	NPC472067
Remote Similarity	0.6597	NPC160666
Remote Similarity	0.6597	NPC476451
Remote Similarity	0.6593	NPC71238
Remote Similarity	0.6593	NPC314957
Remote Similarity	0.6592	NPC57398
Remote Similarity	0.6588	NPC215795
Remote Similarity	0.6588	NPC176199
Remote Similarity	0.6585	NPC478184
Remote Similarity	0.6585	NPC478182
Remote Similarity	0.6583	NPC321911
Remote Similarity	0.658	NPC173344
Remote Similarity	0.6579	NPC208284
Remote Similarity	0.6577	NPC176538
Remote Similarity	0.6569	NPC215584
Remote Similarity	0.6569	NPC25899
Remote Similarity	0.6569	NPC44773
Remote Similarity	0.6566	NPC63545
Remote Similarity	0.6564	NPC476116
Remote Similarity	0.6562	NPC53144
Remote Similarity	0.6562	NPC200836
Remote Similarity	0.6561	NPC168911
Remote Similarity	0.6558	NPC62749
Remote Similarity	0.6555	NPC472123
Remote Similarity	0.6552	NPC129721
Remote Similarity	0.655	NPC24678
Remote Similarity	0.655	NPC105818
Remote Similarity	0.655	NPC193370
Remote Similarity	0.6545	NPC242209
Remote Similarity	0.6542	NPC204717
Remote Similarity	0.654	NPC151939
Remote Similarity	0.654	NPC326575
Remote Similarity	0.6538	NPC194411
Remote Similarity	0.6537	NPC477110
Remote Similarity	0.6533	NPC469811
Remote Similarity	0.6533	NPC470111
Remote Similarity	0.653	NPC329541
Remote Similarity	0.6526	NPC314394
Remote Similarity	0.6526	NPC307191
Remote Similarity	0.6524	NPC469938
Remote Similarity	0.6522	NPC160105
Remote Similarity	0.6522	NPC474561
Remote Similarity	0.6522	NPC473757
Remote Similarity	0.6522	NPC49954
Remote Similarity	0.652	NPC300238
Remote Similarity	0.6518	NPC472068
Remote Similarity	0.6517	NPC469975
Remote Similarity	0.6516	NPC229332
Remote Similarity	0.6516	NPC77555
Remote Similarity	0.6512	NPC314002
Remote Similarity	0.6509	NPC27041
Remote Similarity	0.6509	NPC232340
Remote Similarity	0.6507	NPC124636
Remote Similarity	0.6505	NPC311276
Remote Similarity	0.6505	NPC97367
Remote Similarity	0.6504	NPC476124
Remote Similarity	0.6504	NPC476121
Remote Similarity	0.6502	NPC41679
Remote Similarity	0.6502	NPC23420
Remote Similarity	0.6502	NPC303820
Remote Similarity	0.6502	NPC19872
Remote Similarity	0.6502	NPC106771
Remote Similarity	0.6502	NPC205254
Remote Similarity	0.6502	NPC469785
Remote Similarity	0.6502	NPC249040
Remote Similarity	0.65	NPC101543
Remote Similarity	0.65	NPC469554
Remote Similarity	0.6495	NPC472110
Remote Similarity	0.6495	NPC472109
Remote Similarity	0.6495	NPC220765
Remote Similarity	0.649	NPC201700

Drug Structure

NPD6711 OpenBabel08211710072D 41 45 0 0 0 0 0 0 0 0999 V2000 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8820 4.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6032 3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9852 3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2942 4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0263 -1.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.0263 -1.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2942 4.0388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 4 2 0 0 0 0 3 16 1 0 0 0 0 4 18 1 0 0 0 0 5 6 2 0 0 0 0 5 22 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 31 2 0 0 0 0 8 32 2 0 0 0 0 9 18 2 0 0 0 0 9 23 1 0 0 0 0 10 19 2 0 0 0 0 10 20 1 0 0 0 0 11 19 1 0 0 0 0 11 21 2 0 0 0 0 12 20 2 0 0 0 0 12 21 1 0 0 0 0 13 24 2 0 0 0 0 13 31 1 0 0 0 0 14 17 2 0 0 0 0 14 38 1 0 0 0 0 15 34 2 0 0 0 0 15 38 1 0 0 0 0 16 23 2 0 0 0 0 17 34 1 0 0 0 0 18 25 1 0 0 0 0 19 27 1 0 0 0 0 20 35 1 0 0 0 0 21 38 1 0 0 0 0 22 24 1 0 0 0 0 22 36 2 0 0 0 0 23 37 1 0 0 0 0 24 32 1 0 0 0 0 25 35 2 3 0 0 0 25 39 1 0 0 0 0 26 33 2 0 0 0 0 26 36 1 0 0 0 0 26 37 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 37 40 1 0 0 0 0 39 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007414
DrugBank	DB12323
ChEMBL
IUPHAR/BPS	7814
PharmaGKB
KEGG Drug
PubChem CID	16063245
ChEBI
CAS Number	926037-48-1

Drug Properties

Molecular Weight	530.18
ALogP	1.6908
MLogP	3.11
XLogP	5.933
HDA	9
HBD	2
Rotatable Bonds	13
TPSA	113.48
RO5 Violation	1