NPASS drugs

Drug Information

Drug ID:	NPD7052
Drug Name:	Tak-901
Molecular Formula:	C28H32N4O3S
Canonical SMILES:	CCS(=O)(=O)c1cccc(c1)c1cc(C(=NC2CCN(CC2)C)O)c(c2c1c1cc(C)cnc1[nH]2)C
Standard InCHI:	InChI=1S/C28H32N4O3S/c1-5-36(34,35)21-8-6-7-19(14-21)23-15-22(28(33)30-20-9-11-32(4)12-10-20)18(3)26-25(23)24-13-17(2)16-29-27(24)31-26/h6-8,13-16,20H,5,9-12H2,1-4H3,(H,29,31)(H,30,33)
Standard InCHIKey:	WKDACQVEJIVHMZ-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7052

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	578
0.1-0.2	4443
0.2-0.3	12427
0.3-0.4	9444
0.4-0.5	2032
0.5-0.6	1566
0.6-0.7	394
0.7-0.8	6
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	0.7466	NPC469308
Intermediate Similarity	0.735	NPC130570
Intermediate Similarity	0.7325	NPC39092
Intermediate Similarity	0.7078	NPC254762
Intermediate Similarity	0.7069	NPC471603
Intermediate Similarity	0.7054	NPC116622
Remote Similarity	0.6798	NPC265576
Remote Similarity	0.679	NPC103687
Remote Similarity	0.679	NPC132631
Remote Similarity	0.6786	NPC95783
Remote Similarity	0.6728	NPC313791
Remote Similarity	0.6695	NPC475070
Remote Similarity	0.6681	NPC282247
Remote Similarity	0.6667	NPC472289
Remote Similarity	0.6667	NPC475288
Remote Similarity	0.664	NPC295452
Remote Similarity	0.664	NPC171393
Remote Similarity	0.6639	NPC31385
Remote Similarity	0.6639	NPC75726
Remote Similarity	0.6639	NPC110602
Remote Similarity	0.6636	NPC248454
Remote Similarity	0.6621	NPC317054
Remote Similarity	0.6606	NPC176199
Remote Similarity	0.6606	NPC215795
Remote Similarity	0.6605	NPC194640
Remote Similarity	0.6598	NPC476041
Remote Similarity	0.6598	NPC304926
Remote Similarity	0.6597	NPC208284
Remote Similarity	0.6589	NPC215584
Remote Similarity	0.6589	NPC131718
Remote Similarity	0.6589	NPC44773
Remote Similarity	0.6585	NPC2497
Remote Similarity	0.6569	NPC193370
Remote Similarity	0.6568	NPC166492
Remote Similarity	0.6568	NPC473362
Remote Similarity	0.6561	NPC59269
Remote Similarity	0.656	NPC194411
Remote Similarity	0.6537	NPC229332
Remote Similarity	0.6533	NPC15102
Remote Similarity	0.6527	NPC124636
Remote Similarity	0.6518	NPC48938
Remote Similarity	0.6518	NPC163055
Remote Similarity	0.6516	NPC203754
Remote Similarity	0.6516	NPC150048
Remote Similarity	0.6514	NPC63751
Remote Similarity	0.6507	NPC324149
Remote Similarity	0.6492	NPC6215
Remote Similarity	0.649	NPC216221
Remote Similarity	0.6489	NPC472294
Remote Similarity	0.6486	NPC68354
Remote Similarity	0.6481	NPC32200
Remote Similarity	0.6473	NPC477891
Remote Similarity	0.6471	NPC37423
Remote Similarity	0.6471	NPC275305
Remote Similarity	0.6468	NPC160105
Remote Similarity	0.6468	NPC49217
Remote Similarity	0.6466	NPC272483
Remote Similarity	0.6465	NPC56765
Remote Similarity	0.6452	NPC102423
Remote Similarity	0.6452	NPC60006
Remote Similarity	0.645	NPC195314
Remote Similarity	0.6449	NPC77022
Remote Similarity	0.6446	NPC250835
Remote Similarity	0.6444	NPC19679
Remote Similarity	0.644	NPC69843
Remote Similarity	0.6438	NPC201700
Remote Similarity	0.6435	NPC99666
Remote Similarity	0.6432	NPC73952
Remote Similarity	0.6432	NPC469763
Remote Similarity	0.6432	NPC469765
Remote Similarity	0.6432	NPC259644
Remote Similarity	0.6432	NPC469760
Remote Similarity	0.6432	NPC469786
Remote Similarity	0.6432	NPC25008
Remote Similarity	0.6431	NPC477861
Remote Similarity	0.6426	NPC477633
Remote Similarity	0.6423	NPC473317
Remote Similarity	0.6414	NPC476451
Remote Similarity	0.6413	NPC151939
Remote Similarity	0.6408	NPC48317
Remote Similarity	0.6402	NPC314957
Remote Similarity	0.6402	NPC211572
Remote Similarity	0.6402	NPC212376
Remote Similarity	0.6402	NPC70922
Remote Similarity	0.6402	NPC75540
Remote Similarity	0.6402	NPC80597
Remote Similarity	0.6402	NPC66699
Remote Similarity	0.6397	NPC478012
Remote Similarity	0.6397	NPC478011
Remote Similarity	0.6393	NPC474561
Remote Similarity	0.6393	NPC49954
Remote Similarity	0.6389	NPC165743
Remote Similarity	0.6389	NPC92796
Remote Similarity	0.6389	NPC135141
Remote Similarity	0.6386	NPC214980
Remote Similarity	0.6378	NPC295228
Remote Similarity	0.6376	NPC311276
Remote Similarity	0.6376	NPC472587
Remote Similarity	0.6374	NPC314176
Remote Similarity	0.637	NPC478013
Remote Similarity	0.6367	NPC149014
Remote Similarity	0.6367	NPC473310
Remote Similarity	0.6364	NPC477166
Remote Similarity	0.6364	NPC473342
Remote Similarity	0.6364	NPC304187
Remote Similarity	0.6364	NPC477167
Remote Similarity	0.636	NPC171171
Remote Similarity	0.636	NPC323927
Remote Similarity	0.6356	NPC471506
Remote Similarity	0.6356	NPC300688
Remote Similarity	0.6352	NPC242209
Remote Similarity	0.6352	NPC251936
Remote Similarity	0.6351	NPC314603
Remote Similarity	0.6351	NPC208060
Remote Similarity	0.6349	NPC5145
Remote Similarity	0.6349	NPC475422
Remote Similarity	0.6348	NPC469497
Remote Similarity	0.6348	NPC106833
Remote Similarity	0.6345	NPC245348
Remote Similarity	0.6345	NPC470500
Remote Similarity	0.6345	NPC125597
Remote Similarity	0.6343	NPC469762
Remote Similarity	0.6341	NPC193267
Remote Similarity	0.6341	NPC213530
Remote Similarity	0.6338	NPC105818
Remote Similarity	0.6338	NPC24678
Remote Similarity	0.6335	NPC156003
Remote Similarity	0.6335	NPC253580
Remote Similarity	0.6333	NPC477111
Remote Similarity	0.6332	NPC470504
Remote Similarity	0.633	NPC470203
Remote Similarity	0.633	NPC282231
Remote Similarity	0.6327	NPC173344
Remote Similarity	0.6325	NPC77555
Remote Similarity	0.6316	NPC314002
Remote Similarity	0.6316	NPC150447
Remote Similarity	0.6316	NPC476319
Remote Similarity	0.6313	NPC206819
Remote Similarity	0.6313	NPC318065
Remote Similarity	0.631	NPC470730
Remote Similarity	0.631	NPC477175
Remote Similarity	0.6309	NPC133366
Remote Similarity	0.6308	NPC216713
Remote Similarity	0.6307	NPC476116
Remote Similarity	0.6304	NPC128751
Remote Similarity	0.6301	NPC90723
Remote Similarity	0.6299	NPC63279
Remote Similarity	0.6296	NPC6865
Remote Similarity	0.6296	NPC153980
Remote Similarity	0.6296	NPC469785
Remote Similarity	0.6295	NPC470126
Remote Similarity	0.6292	NPC175916
Remote Similarity	0.629	NPC317430
Remote Similarity	0.6288	NPC94752
Remote Similarity	0.6288	NPC474707
Remote Similarity	0.6285	NPC475859
Remote Similarity	0.6285	NPC475969
Remote Similarity	0.6284	NPC470204
Remote Similarity	0.6284	NPC279918
Remote Similarity	0.628	NPC313884
Remote Similarity	0.628	NPC98371
Remote Similarity	0.6278	NPC63109
Remote Similarity	0.6276	NPC470505
Remote Similarity	0.6275	NPC297642
Remote Similarity	0.6272	NPC204717
Remote Similarity	0.6272	NPC284678
Remote Similarity	0.627	NPC475602
Remote Similarity	0.6266	NPC474177
Remote Similarity	0.6266	NPC87755
Remote Similarity	0.6265	NPC41679
Remote Similarity	0.6261	NPC280548
Remote Similarity	0.6261	NPC164664
Remote Similarity	0.6261	NPC193761
Remote Similarity	0.626	NPC477114
Remote Similarity	0.6259	NPC314056
Remote Similarity	0.6256	NPC144114
Remote Similarity	0.6255	NPC74619
Remote Similarity	0.6255	NPC54981
Remote Similarity	0.6255	NPC72956
Remote Similarity	0.625	NPC153400
Remote Similarity	0.6245	NPC249040
Remote Similarity	0.6239	NPC41257
Remote Similarity	0.6239	NPC213468
Remote Similarity	0.6235	NPC477609
Remote Similarity	0.6234	NPC173028
Remote Similarity	0.6234	NPC65215
Remote Similarity	0.6234	NPC321708
Remote Similarity	0.6233	NPC476688
Remote Similarity	0.6233	NPC476686
Remote Similarity	0.6233	NPC105758
Remote Similarity	0.6231	NPC41982
Remote Similarity	0.623	NPC476492
Remote Similarity	0.6228	NPC220765
Remote Similarity	0.6222	NPC280852
Remote Similarity	0.622	NPC183407
Remote Similarity	0.6218	NPC300183
Remote Similarity	0.6216	NPC81175
Remote Similarity	0.6216	NPC278874
Remote Similarity	0.6214	NPC11464
Remote Similarity	0.6213	NPC205403

Drug Structure

NPD7052 OpenBabel08211711362D 38 42 0 0 0 0 0 0 0 0999 V2000 0.8487 1.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1431 -4.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7828 -4.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9618 -3.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4501 0.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9401 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4700 0.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5118 -2.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5117 -3.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4918 -2.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4917 -3.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2782 -3.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4700 -0.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0008 -1.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4558 -5.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1205 -4.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1784 -3.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4501 -0.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0217 -3.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9800 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5771 -2.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0261 -1.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2533 -3.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6270 -2.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2033 -3.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8296 -4.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5518 -2.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4305 -5.2240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0417 -3.0792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8047 -4.2259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9818 -3.0795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0419 -1.3817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9800 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3924 -5.0349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0219 -1.3818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 32 1 0 0 0 0 5 36 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 19 1 0 0 0 0 8 21 2 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 32 1 0 0 0 0 12 32 1 0 0 0 0 13 17 2 0 0 0 0 13 24 1 0 0 0 0 14 19 2 0 0 0 0 14 21 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 29 2 0 0 0 0 18 22 1 0 0 0 0 18 26 2 0 0 0 0 19 23 1 0 0 0 0 20 30 1 0 0 0 0 21 36 1 0 0 0 0 22 28 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 27 2 0 0 0 0 25 26 1 0 0 0 0 26 31 1 0 0 0 0 27 29 1 0 0 0 0 27 31 1 0 0 0 0 28 30 2 3 0 0 0 28 33 1 0 0 0 0 31 37 1 0 0 0 0 33 38 1 0 0 0 0 34 36 2 0 0 0 0 35 36 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000657
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	16124208
ChEBI
CAS Number

Drug Properties

Molecular Weight	504.22
ALogP	0.1097
MLogP	3.66
XLogP	4.57
HDA	7
HBD	2
Rotatable Bonds	10
TPSA	107.03
RO5 Violation	0