NPASS drugs

Drug Information

Drug ID:	NPD7188
Drug Name:	Flumatinib
Molecular Formula:	C29H29F3N8O
Canonical SMILES:	CN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)C(=Nc1cnc(c(c1)Nc1nccc(n1)c1cccnc1)C)O
Standard InCHI:	InChI=1S/C29H29F3N8O/c1-19-26(38-28-34-9-7-25(37-28)21-4-3-8-33-16-21)15-23(17-35-19)36-27(41)20-5-6-22(24(14-20)29(30,31)32)18-40-12-10-39(2)11-13-40/h3-9,14-17H,10-13,18H2,1-2H3,(H,36,41)(H,34,37,38)
Standard InCHIKey:	BJCJYEYYYGBROF-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7188

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	545
0.1-0.2	4342
0.2-0.3	10898
0.3-0.4	10784
0.4-0.5	2134
0.5-0.6	1507
0.6-0.7	661
0.7-0.8	19
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	0.7451	NPC254762
Intermediate Similarity	0.7419	NPC471603
Intermediate Similarity	0.7415	NPC472289
Intermediate Similarity	0.7321	NPC130570
Intermediate Similarity	0.7214	NPC317054
Intermediate Similarity	0.7207	NPC304926
Intermediate Similarity	0.7207	NPC476041
Intermediate Similarity	0.7178	NPC150048
Intermediate Similarity	0.7178	NPC203754
Intermediate Similarity	0.7149	NPC39092
Intermediate Similarity	0.7136	NPC265576
Intermediate Similarity	0.7105	NPC2497
Intermediate Similarity	0.7087	NPC48938
Intermediate Similarity	0.7087	NPC116622
Intermediate Similarity	0.7065	NPC164664
Intermediate Similarity	0.7031	NPC132631
Intermediate Similarity	0.7031	NPC103687
Intermediate Similarity	0.703	NPC201634
Intermediate Similarity	0.7018	NPC475070
Remote Similarity	0.6996	NPC282247
Remote Similarity	0.6981	NPC324149
Remote Similarity	0.6961	NPC297034
Remote Similarity	0.6927	NPC280852
Remote Similarity	0.6923	NPC477111
Remote Similarity	0.6912	NPC208060
Remote Similarity	0.6909	NPC475288
Remote Similarity	0.6878	NPC166492
Remote Similarity	0.6878	NPC473362
Remote Similarity	0.6869	NPC329541
Remote Similarity	0.6866	NPC97367
Remote Similarity	0.6863	NPC105758
Remote Similarity	0.6863	NPC476688
Remote Similarity	0.6863	NPC476686
Remote Similarity	0.6862	NPC171393
Remote Similarity	0.6862	NPC295452
Remote Similarity	0.6849	NPC477861
Remote Similarity	0.6847	NPC278874
Remote Similarity	0.6833	NPC477113
Remote Similarity	0.6828	NPC469727
Remote Similarity	0.6818	NPC476219
Remote Similarity	0.6816	NPC470203
Remote Similarity	0.681	NPC284678
Remote Similarity	0.6794	NPC477891
Remote Similarity	0.6766	NPC470204
Remote Similarity	0.6766	NPC131718
Remote Similarity	0.6748	NPC313791
Remote Similarity	0.6734	NPC120070
Remote Similarity	0.6733	NPC224632
Remote Similarity	0.6729	NPC95783
Remote Similarity	0.6727	NPC469308
Remote Similarity	0.6723	NPC295228
Remote Similarity	0.6717	NPC470233
Remote Similarity	0.6716	NPC49217
Remote Similarity	0.6714	NPC144114
Remote Similarity	0.6712	NPC470505
Remote Similarity	0.6712	NPC470500
Remote Similarity	0.6709	NPC6215
Remote Similarity	0.6709	NPC107160
Remote Similarity	0.6709	NPC476492
Remote Similarity	0.6699	NPC232340
Remote Similarity	0.6698	NPC15102
Remote Similarity	0.6696	NPC213530
Remote Similarity	0.6696	NPC193267
Remote Similarity	0.6682	NPC195314
Remote Similarity	0.6667	NPC237740
Remote Similarity	0.6667	NPC472123
Remote Similarity	0.6667	NPC250835
Remote Similarity	0.6653	NPC69843
Remote Similarity	0.665	NPC471177
Remote Similarity	0.665	NPC59779
Remote Similarity	0.665	NPC225018
Remote Similarity	0.665	NPC124542
Remote Similarity	0.6637	NPC123976
Remote Similarity	0.6637	NPC167860
Remote Similarity	0.6637	NPC5145
Remote Similarity	0.6636	NPC476167
Remote Similarity	0.6622	NPC328318
Remote Similarity	0.6622	NPC328596
Remote Similarity	0.6622	NPC116555
Remote Similarity	0.6618	NPC317105
Remote Similarity	0.6618	NPC102423
Remote Similarity	0.661	NPC314954
Remote Similarity	0.661	NPC156003
Remote Similarity	0.6609	NPC162748
Remote Similarity	0.6601	NPC215584
Remote Similarity	0.6601	NPC122141
Remote Similarity	0.6601	NPC44773
Remote Similarity	0.66	NPC469786
Remote Similarity	0.66	NPC25008
Remote Similarity	0.66	NPC469760
Remote Similarity	0.66	NPC469765
Remote Similarity	0.66	NPC259644
Remote Similarity	0.66	NPC469763
Remote Similarity	0.66	NPC63109
Remote Similarity	0.66	NPC73952
Remote Similarity	0.6598	NPC30540
Remote Similarity	0.6591	NPC474916
Remote Similarity	0.6591	NPC212213
Remote Similarity	0.6591	NPC192315
Remote Similarity	0.6591	NPC34837
Remote Similarity	0.6585	NPC471178
Remote Similarity	0.658	NPC473310
Remote Similarity	0.6579	NPC193370
Remote Similarity	0.6574	NPC74619
Remote Similarity	0.6573	NPC467063
Remote Similarity	0.6573	NPC472294
Remote Similarity	0.6571	NPC151939
Remote Similarity	0.6571	NPC59269
Remote Similarity	0.6567	NPC476297
Remote Similarity	0.6567	NPC70922
Remote Similarity	0.6567	NPC211572
Remote Similarity	0.6567	NPC212376
Remote Similarity	0.6567	NPC471506
Remote Similarity	0.6567	NPC80597
Remote Similarity	0.6567	NPC75540
Remote Similarity	0.6565	NPC477110
Remote Similarity	0.6565	NPC183407
Remote Similarity	0.6564	NPC475422
Remote Similarity	0.6555	NPC476451
Remote Similarity	0.6553	NPC98371
Remote Similarity	0.6553	NPC313884
Remote Similarity	0.6553	NPC98187
Remote Similarity	0.6552	NPC135141
Remote Similarity	0.6552	NPC92796
Remote Similarity	0.6549	NPC87755
Remote Similarity	0.6548	NPC86288
Remote Similarity	0.654	NPC176199
Remote Similarity	0.654	NPC253580
Remote Similarity	0.654	NPC215795
Remote Similarity	0.6537	NPC476118
Remote Similarity	0.6535	NPC54981
Remote Similarity	0.6535	NPC124636
Remote Similarity	0.6535	NPC208284
Remote Similarity	0.6533	NPC282531
Remote Similarity	0.6533	NPC472064
Remote Similarity	0.6533	NPC317373
Remote Similarity	0.6532	NPC249040
Remote Similarity	0.6522	NPC63751
Remote Similarity	0.6522	NPC201700
Remote Similarity	0.6522	NPC317430
Remote Similarity	0.652	NPC25899
Remote Similarity	0.6518	NPC471564
Remote Similarity	0.6517	NPC325903
Remote Similarity	0.6512	NPC171171
Remote Similarity	0.6507	NPC259545
Remote Similarity	0.6502	NPC167635
Remote Similarity	0.65	NPC24678
Remote Similarity	0.65	NPC40070
Remote Similarity	0.65	NPC105818
Remote Similarity	0.6498	NPC470126
Remote Similarity	0.6495	NPC108011
Remote Similarity	0.6494	NPC251936
Remote Similarity	0.649	NPC194411
Remote Similarity	0.6489	NPC329708
Remote Similarity	0.6489	NPC47059
Remote Similarity	0.6489	NPC165349
Remote Similarity	0.6489	NPC327592
Remote Similarity	0.6489	NPC274291
Remote Similarity	0.6489	NPC118832
Remote Similarity	0.6489	NPC264166
Remote Similarity	0.6486	NPC287437
Remote Similarity	0.6482	NPC179787
Remote Similarity	0.6482	NPC201380
Remote Similarity	0.6478	NPC473757
Remote Similarity	0.6476	NPC471579
Remote Similarity	0.6473	NPC49954
Remote Similarity	0.6473	NPC474561
Remote Similarity	0.6473	NPC160105
Remote Similarity	0.6466	NPC267811
Remote Similarity	0.6461	NPC41679
Remote Similarity	0.646	NPC472065
Remote Similarity	0.6456	NPC311276
Remote Similarity	0.6456	NPC194640
Remote Similarity	0.6453	NPC469785
Remote Similarity	0.645	NPC321911
Remote Similarity	0.645	NPC288445
Remote Similarity	0.6449	NPC472109
Remote Similarity	0.6449	NPC472110
Remote Similarity	0.6447	NPC476116
Remote Similarity	0.6441	NPC239954
Remote Similarity	0.644	NPC476493
Remote Similarity	0.6439	NPC229173
Remote Similarity	0.6438	NPC99666
Remote Similarity	0.6436	NPC138842
Remote Similarity	0.6432	NPC300688
Remote Similarity	0.6432	NPC63545
Remote Similarity	0.6432	NPC187827
Remote Similarity	0.6432	NPC472105
Remote Similarity	0.6432	NPC16659
Remote Similarity	0.6429	NPC314603
Remote Similarity	0.6426	NPC216221
Remote Similarity	0.6425	NPC242209
Remote Similarity	0.6422	NPC469762
Remote Similarity	0.6422	NPC129721
Remote Similarity	0.6422	NPC231536
Remote Similarity	0.6422	NPC469470
Remote Similarity	0.6422	NPC469501
Remote Similarity	0.6419	NPC204717
Remote Similarity	0.6417	NPC21461
Remote Similarity	0.6415	NPC326575

Drug Structure

NPD7188 OpenBabel08211711362D 43 47 0 0 0 0 0 0 0 0999 V2000 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 -3.5000 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 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 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 3.4641 1.0000 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 -10.3923 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 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 1.7321 1.0000 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 -7.7942 -1.5000 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 -5.1962 -3.0000 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 -6.9282 -2.0000 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 -6.0622 -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 -4.3301 -3.5000 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 -6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5622 0.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.0622 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 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 -0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 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 -10.3923 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 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 -5.1962 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 39 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 21 1 0 0 0 0 5 6 2 0 0 0 0 5 20 1 0 0 0 0 6 22 1 0 0 0 0 7 9 2 0 0 0 0 7 25 1 0 0 0 0 8 33 2 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 13 40 1 0 0 0 0 14 20 2 0 0 0 0 14 24 1 0 0 0 0 15 23 2 0 0 0 0 15 26 1 0 0 0 0 16 21 2 0 0 0 0 16 33 1 0 0 0 0 17 23 1 0 0 0 0 17 35 2 0 0 0 0 18 22 1 0 0 0 0 18 40 1 0 0 0 0 19 26 2 0 0 0 0 19 35 1 0 0 0 0 20 27 1 0 0 0 0 21 25 1 0 0 0 0 22 24 2 0 0 0 0 23 36 1 0 0 0 0 24 29 1 0 0 0 0 25 37 2 0 0 0 0 26 38 1 0 0 0 0 27 36 2 3 0 0 0 27 41 1 0 0 0 0 28 34 2 0 0 0 0 28 37 1 0 0 0 0 28 38 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 38 42 1 0 0 0 0 41 43 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013320
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	562.24
ALogP	1.2223
MLogP	3.33
XLogP	4.955
HDA	9
HBD	2
Rotatable Bonds	14
TPSA	102.66
RO5 Violation	0