NPASS drugs

Drug Information

Drug ID:	NPD6848
Drug Name:	Tak-960
Molecular Formula:	C27H34F3N7O3
Canonical SMILES:	COc1cc(C(=NC2CCN(CC2)C)O)c(cc1Nc1ncc2c(n1)N(CC(C(=O)N2C)(F)F)C1CCCC1)F
Standard InCHI:	InChI=1S/C27H34F3N7O3/c1-35-10-8-16(9-11-35)32-24(38)18-12-22(40-3)20(13-19(18)28)33-26-31-14-21-23(34-26)37(17-6-4-5-7-17)15-27(29,30)25(39)36(21)2/h12-14,16-17H,4-11,15H2,1-3H3,(H,32,38)(H,31,33,34)
Standard InCHIKey:	GWRSATNRNFYMDI-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6848

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	441
0.1-0.2	3575
0.2-0.3	9379
0.3-0.4	12264
0.4-0.5	2901
0.5-0.6	1996
0.6-0.7	331
0.7-0.8	3
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	0.7198	NPC242923
Intermediate Similarity	0.7154	NPC30540
Intermediate Similarity	0.7131	NPC308906
Remote Similarity	0.698	NPC160666
Remote Similarity	0.6941	NPC56271
Remote Similarity	0.6917	NPC17565
Remote Similarity	0.6872	NPC65277
Remote Similarity	0.6836	NPC472031
Remote Similarity	0.6836	NPC472067
Remote Similarity	0.6836	NPC472066
Remote Similarity	0.6807	NPC471603
Remote Similarity	0.6798	NPC171393
Remote Similarity	0.6798	NPC295452
Remote Similarity	0.6758	NPC472068
Remote Similarity	0.6748	NPC103687
Remote Similarity	0.6748	NPC132631
Remote Similarity	0.6735	NPC130570
Remote Similarity	0.6721	NPC187145
Remote Similarity	0.6721	NPC17305
Remote Similarity	0.6694	NPC12100
Remote Similarity	0.6681	NPC476138
Remote Similarity	0.6681	NPC245816
Remote Similarity	0.6667	NPC115595
Remote Similarity	0.6639	NPC250178
Remote Similarity	0.6614	NPC328924
Remote Similarity	0.6614	NPC469554
Remote Similarity	0.6586	NPC323244
Remote Similarity	0.6586	NPC257851
Remote Similarity	0.6584	NPC470799
Remote Similarity	0.6584	NPC8022
Remote Similarity	0.6576	NPC477795
Remote Similarity	0.6576	NPC477805
Remote Similarity	0.6576	NPC477806
Remote Similarity	0.6576	NPC477796
Remote Similarity	0.657	NPC476287
Remote Similarity	0.6569	NPC82548
Remote Similarity	0.6569	NPC477111
Remote Similarity	0.656	NPC314954
Remote Similarity	0.6553	NPC315957
Remote Similarity	0.6553	NPC329793
Remote Similarity	0.655	NPC472289
Remote Similarity	0.6548	NPC101543
Remote Similarity	0.654	NPC475774
Remote Similarity	0.6535	NPC295228
Remote Similarity	0.6529	NPC26679
Remote Similarity	0.6523	NPC471614
Remote Similarity	0.652	NPC157931
Remote Similarity	0.6516	NPC477110
Remote Similarity	0.6515	NPC471304
Remote Similarity	0.6513	NPC264166
Remote Similarity	0.6513	NPC165349
Remote Similarity	0.6513	NPC118832
Remote Similarity	0.6513	NPC26543
Remote Similarity	0.6513	NPC329708
Remote Similarity	0.6513	NPC47059
Remote Similarity	0.6513	NPC274291
Remote Similarity	0.6504	NPC213530
Remote Similarity	0.6504	NPC193267
Remote Similarity	0.6504	NPC161887
Remote Similarity	0.6502	NPC162530
Remote Similarity	0.65	NPC471891
Remote Similarity	0.65	NPC475910
Remote Similarity	0.6494	NPC311906
Remote Similarity	0.6486	NPC208522
Remote Similarity	0.6483	NPC176538
Remote Similarity	0.6481	NPC280638
Remote Similarity	0.6478	NPC230805
Remote Similarity	0.6473	NPC185782
Remote Similarity	0.6473	NPC39092
Remote Similarity	0.6463	NPC173080
Remote Similarity	0.6454	NPC186351
Remote Similarity	0.6445	NPC184225
Remote Similarity	0.6444	NPC475070
Remote Similarity	0.6443	NPC476451
Remote Similarity	0.6441	NPC287437
Remote Similarity	0.6434	NPC81175
Remote Similarity	0.6432	NPC287208
Remote Similarity	0.6417	NPC477113
Remote Similarity	0.6417	NPC49547
Remote Similarity	0.6414	NPC24370
Remote Similarity	0.6414	NPC319232
Remote Similarity	0.6411	NPC132642
Remote Similarity	0.6409	NPC473312
Remote Similarity	0.6405	NPC174758
Remote Similarity	0.6404	NPC74619
Remote Similarity	0.6404	NPC478006
Remote Similarity	0.6389	NPC6215
Remote Similarity	0.6386	NPC310118
Remote Similarity	0.6385	NPC316756
Remote Similarity	0.6384	NPC315467
Remote Similarity	0.6379	NPC123976
Remote Similarity	0.6379	NPC179896
Remote Similarity	0.6379	NPC167860
Remote Similarity	0.6375	NPC35761
Remote Similarity	0.6371	NPC476167
Remote Similarity	0.6368	NPC307963
Remote Similarity	0.6367	NPC469592
Remote Similarity	0.6367	NPC478074
Remote Similarity	0.6367	NPC471080
Remote Similarity	0.6364	NPC476465
Remote Similarity	0.6364	NPC471762
Remote Similarity	0.636	NPC266551
Remote Similarity	0.636	NPC478010
Remote Similarity	0.636	NPC478009
Remote Similarity	0.636	NPC219963
Remote Similarity	0.6357	NPC41679
Remote Similarity	0.6356	NPC305984
Remote Similarity	0.6349	NPC323345
Remote Similarity	0.6349	NPC470164
Remote Similarity	0.6345	NPC19872
Remote Similarity	0.6343	NPC150447
Remote Similarity	0.6342	NPC477549
Remote Similarity	0.6337	NPC469589
Remote Similarity	0.6337	NPC174672
Remote Similarity	0.6335	NPC477633
Remote Similarity	0.6332	NPC475816
Remote Similarity	0.6331	NPC96321
Remote Similarity	0.6331	NPC303658
Remote Similarity	0.633	NPC53534
Remote Similarity	0.6329	NPC192315
Remote Similarity	0.6328	NPC323752
Remote Similarity	0.6324	NPC74575
Remote Similarity	0.6322	NPC142385
Remote Similarity	0.632	NPC60621
Remote Similarity	0.6318	NPC184680
Remote Similarity	0.6318	NPC232727
Remote Similarity	0.6318	NPC472061
Remote Similarity	0.6316	NPC314882
Remote Similarity	0.6314	NPC251090
Remote Similarity	0.6311	NPC113369
Remote Similarity	0.6311	NPC5145
Remote Similarity	0.6306	NPC471178
Remote Similarity	0.6305	NPC292958
Remote Similarity	0.6305	NPC136924
Remote Similarity	0.6303	NPC476578
Remote Similarity	0.6303	NPC476582
Remote Similarity	0.6303	NPC128823
Remote Similarity	0.6303	NPC4071
Remote Similarity	0.6299	NPC237978
Remote Similarity	0.6293	NPC470784
Remote Similarity	0.6293	NPC470785
Remote Similarity	0.6292	NPC211813
Remote Similarity	0.629	NPC476041
Remote Similarity	0.629	NPC304926
Remote Similarity	0.6287	NPC314056
Remote Similarity	0.6286	NPC54981
Remote Similarity	0.6286	NPC208284
Remote Similarity	0.6285	NPC470018
Remote Similarity	0.6284	NPC72905
Remote Similarity	0.6282	NPC477634
Remote Similarity	0.6282	NPC92111
Remote Similarity	0.6281	NPC472111
Remote Similarity	0.6276	NPC121772
Remote Similarity	0.6276	NPC329747
Remote Similarity	0.6272	NPC472789
Remote Similarity	0.6266	NPC223427
Remote Similarity	0.6265	NPC172222
Remote Similarity	0.6265	NPC469594
Remote Similarity	0.626	NPC107160
Remote Similarity	0.626	NPC75179
Remote Similarity	0.626	NPC202605
Remote Similarity	0.626	NPC112206
Remote Similarity	0.626	NPC316224
Remote Similarity	0.626	NPC478078
Remote Similarity	0.626	NPC94157
Remote Similarity	0.626	NPC110151
Remote Similarity	0.6255	NPC28945
Remote Similarity	0.625	NPC21461
Remote Similarity	0.625	NPC147983
Remote Similarity	0.625	NPC274982
Remote Similarity	0.625	NPC177996
Remote Similarity	0.625	NPC152620
Remote Similarity	0.625	NPC476161
Remote Similarity	0.6245	NPC125597
Remote Similarity	0.6245	NPC478012
Remote Similarity	0.6245	NPC63109
Remote Similarity	0.6245	NPC478011
Remote Similarity	0.6239	NPC76748
Remote Similarity	0.6235	NPC282247
Remote Similarity	0.6235	NPC66777
Remote Similarity	0.623	NPC280272
Remote Similarity	0.623	NPC46970
Remote Similarity	0.6229	NPC226202
Remote Similarity	0.6226	NPC475720
Remote Similarity	0.6226	NPC474192
Remote Similarity	0.6225	NPC473513
Remote Similarity	0.6223	NPC314176
Remote Similarity	0.6222	NPC164664
Remote Similarity	0.622	NPC2497
Remote Similarity	0.6218	NPC478013
Remote Similarity	0.6218	NPC208751
Remote Similarity	0.6218	NPC267928
Remote Similarity	0.6216	NPC59779
Remote Similarity	0.6216	NPC471177
Remote Similarity	0.6216	NPC124542
Remote Similarity	0.6215	NPC472099
Remote Similarity	0.6211	NPC69843
Remote Similarity	0.6211	NPC326363
Remote Similarity	0.6207	NPC42591
Remote Similarity	0.6204	NPC476116

Drug Structure

NPD6848 OpenBabel08211710072D 42 46 0 0 0 0 0 0 0 0999 V2000 8.6294 -2.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3909 0.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5086 2.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5209 -2.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8299 -1.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5209 -2.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0209 -1.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9274 -0.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0391 -1.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7859 -0.6165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8975 -2.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4787 0.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7319 -0.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7169 1.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -2.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0540 -0.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2119 -1.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4637 -0.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5903 -0.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 0.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 0.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6202 1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8734 -0.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3222 -0.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9771 -1.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0150 0.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4262 -2.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5753 -1.5387 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4412 -3.1110 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2996 -2.5981 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8435 1.5128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1956 -0.0777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8884 1.4869 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 7.7709 -1.6164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6681 -0.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7392 -1.4779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3072 -1.5646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9681 -1.4108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6352 2.4609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9033 2.4868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4338 -2.0516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 36 1 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 17 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 35 1 0 0 0 0 11 35 1 0 0 0 0 12 18 2 0 0 0 0 12 22 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 14 31 1 0 0 0 0 15 27 1 0 0 0 0 15 37 1 0 0 0 0 16 32 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 19 28 1 0 0 0 0 20 22 2 0 0 0 0 20 33 1 0 0 0 0 21 23 1 0 0 0 0 21 36 1 0 0 0 0 22 40 1 0 0 0 0 23 34 2 0 0 0 0 23 37 1 0 0 0 0 24 32 2 3 0 0 0 24 38 1 0 0 0 0 25 27 1 0 0 0 0 25 36 1 0 0 0 0 25 39 2 0 0 0 0 26 31 2 0 0 0 0 26 33 1 0 0 0 0 26 34 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 33 41 1 0 0 0 0 38 42 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002185
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	53357478
ChEBI
CAS Number

Drug Properties

Molecular Weight	561.27
ALogP	-1.8924
MLogP	3
XLogP	2.769
HDA	9
HBD	2
Rotatable Bonds	13
TPSA	106.42
RO5 Violation	0