NPASS drugs

Drug Information

Drug ID:	NPD6482
Drug Name:	Tak-285
Molecular Formula:	C26H25ClF3N5O3
Canonical SMILES:	OC(=NCCn1ccc2c1c(ncn2)Nc1ccc(c(c1)Cl)Oc1cccc(c1)C(F)(F)F)CC(O)(C)C
Standard InCHI:	InChI=1S/C26H25ClF3N5O3/c1-25(2,37)14-22(36)31-9-11-35-10-8-20-23(35)24(33-15-32-20)34-17-6-7-21(19(27)13-17)38-18-5-3-4-16(12-18)26(28,29)30/h3-8,10,12-13,15,37H,9,11,14H2,1-2H3,(H,31,36)(H,32,33,34)
Standard InCHIKey:	ZYQXEVJIFYIBHZ-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6482

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	606
0.1-0.2	6878
0.2-0.3	6580
0.3-0.4	12010
0.4-0.5	2933
0.5-0.6	1570
0.6-0.7	305
0.7-0.8	8
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	0.7846	NPC56271
Intermediate Similarity	0.7375	NPC130570
Intermediate Similarity	0.7319	NPC471603
Intermediate Similarity	0.7269	NPC471614
Intermediate Similarity	0.7195	NPC160666
Intermediate Similarity	0.7075	NPC39092
Intermediate Similarity	0.7059	NPC242923
Intermediate Similarity	0.7021	NPC475070
Remote Similarity	0.6996	NPC308906
Remote Similarity	0.6996	NPC176538
Remote Similarity	0.6957	NPC30540
Remote Similarity	0.6926	NPC250178
Remote Similarity	0.688	NPC115595
Remote Similarity	0.6875	NPC171393
Remote Similarity	0.6875	NPC295452
Remote Similarity	0.6835	NPC223427
Remote Similarity	0.6827	NPC132631
Remote Similarity	0.6827	NPC103687
Remote Similarity	0.6811	NPC295228
Remote Similarity	0.68	NPC187145
Remote Similarity	0.6792	NPC82548
Remote Similarity	0.6789	NPC193267
Remote Similarity	0.6789	NPC213530
Remote Similarity	0.6783	NPC472289
Remote Similarity	0.6782	NPC472031
Remote Similarity	0.6782	NPC472066
Remote Similarity	0.6782	NPC472067
Remote Similarity	0.6753	NPC471593
Remote Similarity	0.6738	NPC307963
Remote Similarity	0.6736	NPC5145
Remote Similarity	0.6729	NPC150447
Remote Similarity	0.6722	NPC476465
Remote Similarity	0.6718	NPC477805
Remote Similarity	0.6718	NPC477806
Remote Similarity	0.6718	NPC477795
Remote Similarity	0.6718	NPC477796
Remote Similarity	0.6708	NPC208284
Remote Similarity	0.6707	NPC304926
Remote Similarity	0.6707	NPC476041
Remote Similarity	0.6667	NPC123976
Remote Similarity	0.6667	NPC310118
Remote Similarity	0.6667	NPC167860
Remote Similarity	0.6654	NPC316756
Remote Similarity	0.6653	NPC476287
Remote Similarity	0.6652	NPC92111
Remote Similarity	0.6641	NPC472068
Remote Similarity	0.664	NPC314954
Remote Similarity	0.6639	NPC315957
Remote Similarity	0.6639	NPC19872
Remote Similarity	0.6625	NPC476138
Remote Similarity	0.6625	NPC245816
Remote Similarity	0.6624	NPC324149
Remote Similarity	0.6611	NPC232727
Remote Similarity	0.661	NPC251090
Remote Similarity	0.6609	NPC76748
Remote Similarity	0.6585	NPC266931
Remote Similarity	0.657	NPC472111
Remote Similarity	0.6567	NPC296527
Remote Similarity	0.6562	NPC101543
Remote Similarity	0.6562	NPC469554
Remote Similarity	0.6556	NPC475774
Remote Similarity	0.6546	NPC197141
Remote Similarity	0.6545	NPC26679
Remote Similarity	0.6543	NPC74619
Remote Similarity	0.6535	NPC107160
Remote Similarity	0.6535	NPC110151
Remote Similarity	0.6532	NPC470799
Remote Similarity	0.6532	NPC8022
Remote Similarity	0.6531	NPC113369
Remote Similarity	0.6529	NPC285558
Remote Similarity	0.652	NPC317054
Remote Similarity	0.6515	NPC211813
Remote Similarity	0.6513	NPC267928
Remote Similarity	0.6498	NPC280638
Remote Similarity	0.649	NPC185782
Remote Similarity	0.6483	NPC99666
Remote Similarity	0.6471	NPC6215
Remote Similarity	0.6468	NPC60621
Remote Similarity	0.6468	NPC17305
Remote Similarity	0.6461	NPC165349
Remote Similarity	0.6461	NPC264166
Remote Similarity	0.6461	NPC470500
Remote Similarity	0.6461	NPC329708
Remote Similarity	0.6461	NPC118832
Remote Similarity	0.6461	NPC274291
Remote Similarity	0.6461	NPC47059
Remote Similarity	0.6458	NPC287437
Remote Similarity	0.645	NPC161887
Remote Similarity	0.6449	NPC287208
Remote Similarity	0.644	NPC12100
Remote Similarity	0.6432	NPC121772
Remote Similarity	0.6423	NPC174672
Remote Similarity	0.6423	NPC174758
Remote Similarity	0.641	NPC171171
Remote Similarity	0.6409	NPC180504
Remote Similarity	0.6406	NPC157931
Remote Similarity	0.6397	NPC290689
Remote Similarity	0.639	NPC476167
Remote Similarity	0.6384	NPC63109
Remote Similarity	0.6382	NPC477111
Remote Similarity	0.6379	NPC144114
Remote Similarity	0.6379	NPC477891
Remote Similarity	0.6375	NPC77555
Remote Similarity	0.6368	NPC314002
Remote Similarity	0.6367	NPC323345
Remote Similarity	0.6367	NPC470164
Remote Similarity	0.6364	NPC329793
Remote Similarity	0.636	NPC14651
Remote Similarity	0.636	NPC121658
Remote Similarity	0.6349	NPC192315
Remote Similarity	0.6343	NPC26543
Remote Similarity	0.6332	NPC21461
Remote Similarity	0.6326	NPC81175
Remote Similarity	0.6325	NPC204717
Remote Similarity	0.6322	NPC476578
Remote Similarity	0.6322	NPC4071
Remote Similarity	0.6322	NPC476582
Remote Similarity	0.632	NPC478074
Remote Similarity	0.6316	NPC164664
Remote Similarity	0.6316	NPC228206
Remote Similarity	0.6316	NPC476518
Remote Similarity	0.6314	NPC280272
Remote Similarity	0.6309	NPC266551
Remote Similarity	0.6309	NPC219963
Remote Similarity	0.6301	NPC476121
Remote Similarity	0.6301	NPC476124
Remote Similarity	0.6296	NPC477019
Remote Similarity	0.6284	NPC141053
Remote Similarity	0.6282	NPC220765
Remote Similarity	0.628	NPC202605
Remote Similarity	0.628	NPC112206
Remote Similarity	0.628	NPC316981
Remote Similarity	0.6279	NPC257851
Remote Similarity	0.6276	NPC133140
Remote Similarity	0.6276	NPC195268
Remote Similarity	0.6275	NPC313189
Remote Similarity	0.627	NPC170114
Remote Similarity	0.627	NPC274982
Remote Similarity	0.6265	NPC35761
Remote Similarity	0.6265	NPC471304
Remote Similarity	0.6264	NPC99891
Remote Similarity	0.6261	NPC208060
Remote Similarity	0.626	NPC476581
Remote Similarity	0.626	NPC16452
Remote Similarity	0.626	NPC36229
Remote Similarity	0.6255	NPC237978
Remote Similarity	0.6255	NPC472434
Remote Similarity	0.625	NPC84853
Remote Similarity	0.625	NPC184964
Remote Similarity	0.625	NPC41679
Remote Similarity	0.6245	NPC469727
Remote Similarity	0.6245	NPC66083
Remote Similarity	0.624	NPC60006
Remote Similarity	0.624	NPC2497
Remote Similarity	0.6235	NPC477113
Remote Similarity	0.6235	NPC472099
Remote Similarity	0.6235	NPC132642
Remote Similarity	0.623	NPC470549
Remote Similarity	0.622	NPC162484
Remote Similarity	0.6218	NPC230805
Remote Similarity	0.6217	NPC476686
Remote Similarity	0.6217	NPC476688
Remote Similarity	0.6217	NPC105758
Remote Similarity	0.6215	NPC48353
Remote Similarity	0.6215	NPC296482
Remote Similarity	0.6215	NPC53069
Remote Similarity	0.6215	NPC94157
Remote Similarity	0.6215	NPC202768
Remote Similarity	0.6214	NPC239954
Remote Similarity	0.6213	NPC176127
Remote Similarity	0.6208	NPC471891
Remote Similarity	0.6207	NPC476451
Remote Similarity	0.6204	NPC469308
Remote Similarity	0.6201	NPC278874
Remote Similarity	0.6196	NPC136924
Remote Similarity	0.6196	NPC292958
Remote Similarity	0.6192	NPC315822
Remote Similarity	0.619	NPC282247
Remote Similarity	0.619	NPC477610
Remote Similarity	0.619	NPC111624
Remote Similarity	0.6189	NPC101350
Remote Similarity	0.6189	NPC18487
Remote Similarity	0.6189	NPC187558
Remote Similarity	0.6187	NPC46970
Remote Similarity	0.6186	NPC284678
Remote Similarity	0.6185	NPC91868
Remote Similarity	0.6185	NPC63971
Remote Similarity	0.6183	NPC207686
Remote Similarity	0.6183	NPC198673
Remote Similarity	0.6183	NPC329541
Remote Similarity	0.6169	NPC474145
Remote Similarity	0.6169	NPC475841
Remote Similarity	0.6165	NPC477861
Remote Similarity	0.6163	NPC234197
Remote Similarity	0.6163	NPC122436
Remote Similarity	0.6163	NPC249040
Remote Similarity	0.6162	NPC51854
Remote Similarity	0.616	NPC476116
Remote Similarity	0.6154	NPC53144
Remote Similarity	0.6154	NPC200836

Drug Structure

NPD6482 OpenBabel08211710072D 41 44 0 0 0 0 0 0 0 0999 V2000 -0.1077 5.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0587 4.9018 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 5.1962 2.0000 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 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3230 2.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2709 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9921 1.2601 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 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9847 3.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -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 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 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 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9629 3.6974 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 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3156 4.2327 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 2.5981 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -0.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6320 2.9543 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 0.0000 -0.0000 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 -2.6831 0.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2719 4.6485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 4.0247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6028 5.3916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3317 4.7679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 16 1 0 0 0 0 5 18 2 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 7 21 1 0 0 0 0 8 10 2 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 10 35 1 0 0 0 0 11 35 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 22 1 0 0 0 0 14 25 1 0 0 0 0 15 32 2 0 0 0 0 15 33 1 0 0 0 0 16 26 1 0 0 0 0 17 34 1 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 19 27 1 0 0 0 0 20 23 2 0 0 0 0 20 32 1 0 0 0 0 21 38 1 0 0 0 0 22 31 2 3 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 35 1 0 0 0 0 24 33 2 0 0 0 0 24 34 1 0 0 0 0 25 37 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 34 39 1 0 0 0 0 36 40 1 0 0 0 0 37 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000649
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11620908
ChEBI
CAS Number

Drug Properties

Molecular Weight	547.16
ALogP	1.1671
MLogP	3
XLogP	5.742
HDA	7
HBD	3
Rotatable Bonds	18
TPSA	104.79
RO5 Violation	1