NPASS drugs

Drug Information

Drug ID:	NPD7898
Drug Name:
Molecular Formula:	C34H50N8O3
Canonical SMILES:	CC[C@H]1N(C(C)C)c2nc(ncc2N(C1=O)C)Nc1ccc(cc1OC)C(=NC1CCC(CC1)N1CCN(CC1)CC1CC1)O
Standard InCHI:	InChI=1S/C34H50N8O3/c1-6-28-33(44)39(4)29-20-35-34(38-31(29)42(28)22(2)3)37-27-14-9-24(19-30(27)45-5)32(43)36-25-10-12-26(13-11-25)41-17-15-40(16-18-41)21-23-7-8-23/h9,14,19-20,22-23,25-26,28H,6-8,10-13,15-18,21H2,1-5H3,(H,36,43)(H,35,37,38)/t25?,26?,28-/m1/s1
Standard InCHIKey:	SXNJFOWDRLKDSF-XKHVUIRMSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7898

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	431
0.1-0.2	3204
0.2-0.3	9543
0.3-0.4	11276
0.4-0.5	3728
0.5-0.6	2251
0.6-0.7	454
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	0.7265	NPC242923
Intermediate Similarity	0.7197	NPC308906
Intermediate Similarity	0.708	NPC30540
Remote Similarity	0.6983	NPC17565
Remote Similarity	0.6939	NPC65277
Remote Similarity	0.6929	NPC295452
Remote Similarity	0.6929	NPC171393
Remote Similarity	0.6923	NPC323244
Remote Similarity	0.6908	NPC160666
Remote Similarity	0.688	NPC328924
Remote Similarity	0.6873	NPC56271
Remote Similarity	0.6865	NPC295228
Remote Similarity	0.6834	NPC472031
Remote Similarity	0.6834	NPC472066
Remote Similarity	0.6834	NPC472067
Remote Similarity	0.6827	NPC314954
Remote Similarity	0.6816	NPC315467
Remote Similarity	0.6815	NPC132631
Remote Similarity	0.6815	NPC103687
Remote Similarity	0.6793	NPC165349
Remote Similarity	0.6793	NPC274291
Remote Similarity	0.6793	NPC264166
Remote Similarity	0.6793	NPC47059
Remote Similarity	0.6793	NPC329708
Remote Similarity	0.6793	NPC118832
Remote Similarity	0.6791	NPC478009
Remote Similarity	0.6791	NPC478010
Remote Similarity	0.6789	NPC17305
Remote Similarity	0.6787	NPC186351
Remote Similarity	0.678	NPC478006
Remote Similarity	0.6769	NPC26543
Remote Similarity	0.6734	NPC130570
Remote Similarity	0.6708	NPC477111
Remote Similarity	0.6694	NPC12100
Remote Similarity	0.6692	NPC472068
Remote Similarity	0.668	NPC208522
Remote Similarity	0.668	NPC101543
Remote Similarity	0.668	NPC469554
Remote Similarity	0.6653	NPC477110
Remote Similarity	0.6653	NPC257851
Remote Similarity	0.6653	NPC187145
Remote Similarity	0.6641	NPC184225
Remote Similarity	0.6641	NPC142385
Remote Similarity	0.6631	NPC477633
Remote Similarity	0.6629	NPC314882
Remote Similarity	0.6628	NPC471891
Remote Similarity	0.6626	NPC304926
Remote Similarity	0.6626	NPC476041
Remote Similarity	0.6614	NPC319232
Remote Similarity	0.6614	NPC24370
Remote Similarity	0.6611	NPC245816
Remote Similarity	0.6611	NPC476138
Remote Similarity	0.6606	NPC478011
Remote Similarity	0.6606	NPC478012
Remote Similarity	0.6602	NPC473312
Remote Similarity	0.6602	NPC72905
Remote Similarity	0.6601	NPC326363
Remote Similarity	0.6598	NPC471603
Remote Similarity	0.6593	NPC314056
Remote Similarity	0.6587	NPC157931
Remote Similarity	0.6582	NPC314176
Remote Similarity	0.6577	NPC477795
Remote Similarity	0.6577	NPC477805
Remote Similarity	0.6577	NPC477806
Remote Similarity	0.6577	NPC477796
Remote Similarity	0.6576	NPC28945
Remote Similarity	0.6575	NPC476451
Remote Similarity	0.6574	NPC125597
Remote Similarity	0.6573	NPC213530
Remote Similarity	0.6573	NPC193267
Remote Similarity	0.6573	NPC250178
Remote Similarity	0.656	NPC280272
Remote Similarity	0.6556	NPC477113
Remote Similarity	0.6555	NPC315957
Remote Similarity	0.6553	NPC280638
Remote Similarity	0.655	NPC41679
Remote Similarity	0.6549	NPC49547
Remote Similarity	0.6548	NPC2497
Remote Similarity	0.6542	NPC475774
Remote Similarity	0.6535	NPC115595
Remote Similarity	0.6535	NPC69843
Remote Similarity	0.6525	NPC471614
Remote Similarity	0.6523	NPC220852
Remote Similarity	0.6523	NPC323752
Remote Similarity	0.6522	NPC6215
Remote Similarity	0.652	NPC473317
Remote Similarity	0.652	NPC478013
Remote Similarity	0.6518	NPC470799
Remote Similarity	0.6518	NPC8022
Remote Similarity	0.6517	NPC53534
Remote Similarity	0.6513	NPC316224
Remote Similarity	0.6512	NPC472061
Remote Similarity	0.6512	NPC285343
Remote Similarity	0.6508	NPC35761
Remote Similarity	0.6507	NPC161887
Remote Similarity	0.6506	NPC313804
Remote Similarity	0.6506	NPC315804
Remote Similarity	0.6504	NPC162530
Remote Similarity	0.6504	NPC476287
Remote Similarity	0.6502	NPC82548
Remote Similarity	0.6498	NPC325976
Remote Similarity	0.6492	NPC305984
Remote Similarity	0.6491	NPC137353
Remote Similarity	0.6482	NPC470018
Remote Similarity	0.6481	NPC472289
Remote Similarity	0.6481	NPC230805
Remote Similarity	0.648	NPC132642
Remote Similarity	0.6468	NPC322482
Remote Similarity	0.6468	NPC74619
Remote Similarity	0.6466	NPC173080
Remote Similarity	0.6463	NPC26679
Remote Similarity	0.6462	NPC477634
Remote Similarity	0.6459	NPC141053
Remote Similarity	0.6457	NPC74575
Remote Similarity	0.6452	NPC147983
Remote Similarity	0.6452	NPC177996
Remote Similarity	0.645	NPC75179
Remote Similarity	0.6449	NPC167860
Remote Similarity	0.6449	NPC123976
Remote Similarity	0.6448	NPC184680
Remote Similarity	0.6446	NPC475070
Remote Similarity	0.6434	NPC152620
Remote Similarity	0.6431	NPC471762
Remote Similarity	0.6431	NPC237978
Remote Similarity	0.6429	NPC216612
Remote Similarity	0.6426	NPC238945
Remote Similarity	0.6423	NPC470785
Remote Similarity	0.6423	NPC470784
Remote Similarity	0.642	NPC472111
Remote Similarity	0.6417	NPC176538
Remote Similarity	0.6414	NPC472099
Remote Similarity	0.6412	NPC39092
Remote Similarity	0.6408	NPC185782
Remote Similarity	0.6403	NPC64216
Remote Similarity	0.64	NPC303658
Remote Similarity	0.6398	NPC477861
Remote Similarity	0.6397	NPC112206
Remote Similarity	0.6397	NPC202605
Remote Similarity	0.6382	NPC471304
Remote Similarity	0.6382	NPC290689
Remote Similarity	0.6379	NPC473422
Remote Similarity	0.6375	NPC136924
Remote Similarity	0.6375	NPC4071
Remote Similarity	0.6375	NPC476582
Remote Similarity	0.6375	NPC476578
Remote Similarity	0.6374	NPC81175
Remote Similarity	0.637	NPC63109
Remote Similarity	0.6367	NPC287208
Remote Similarity	0.6364	NPC266551
Remote Similarity	0.6364	NPC219963
Remote Similarity	0.636	NPC469727
Remote Similarity	0.6349	NPC329793
Remote Similarity	0.6349	NPC249040
Remote Similarity	0.6346	NPC477549
Remote Similarity	0.6345	NPC237740
Remote Similarity	0.6341	NPC174758
Remote Similarity	0.6335	NPC472789
Remote Similarity	0.6335	NPC467439
Remote Similarity	0.6331	NPC94157
Remote Similarity	0.633	NPC51854
Remote Similarity	0.6327	NPC316403
Remote Similarity	0.6327	NPC179896
Remote Similarity	0.6324	NPC310118
Remote Similarity	0.6324	NPC60621
Remote Similarity	0.6318	NPC477112
Remote Similarity	0.6316	NPC5145
Remote Similarity	0.6316	NPC161801
Remote Similarity	0.6314	NPC132385
Remote Similarity	0.6311	NPC16452
Remote Similarity	0.6311	NPC36229
Remote Similarity	0.6311	NPC476581
Remote Similarity	0.6311	NPC471178
Remote Similarity	0.6307	NPC287437
Remote Similarity	0.6307	NPC476167
Remote Similarity	0.6307	NPC128823
Remote Similarity	0.6305	NPC469592
Remote Similarity	0.6305	NPC471080
Remote Similarity	0.6304	NPC66777
Remote Similarity	0.6304	NPC311906
Remote Similarity	0.6303	NPC307963
Remote Similarity	0.6301	NPC475910
Remote Similarity	0.6301	NPC476465
Remote Similarity	0.6299	NPC46970
Remote Similarity	0.6298	NPC474183
Remote Similarity	0.6293	NPC315499
Remote Similarity	0.6292	NPC208751
Remote Similarity	0.6292	NPC9729
Remote Similarity	0.629	NPC54981
Remote Similarity	0.629	NPC208284
Remote Similarity	0.6288	NPC478082
Remote Similarity	0.6288	NPC477067
Remote Similarity	0.6287	NPC150447
Remote Similarity	0.6281	NPC19872
Remote Similarity	0.6275	NPC174672
Remote Similarity	0.6275	NPC469589
Remote Similarity	0.6274	NPC41501
Remote Similarity	0.627	NPC223427
Remote Similarity	0.6266	NPC192315
Remote Similarity	0.6265	NPC244536
Remote Similarity	0.6265	NPC473185

Drug Structure

NPD7898 OpenBabel08211712032D 47 52 0 0 1 0 0 0 0 0999 V2000 -2.5981 -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 -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 3.4641 3.0000 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 10.8923 -6.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8923 -6.8660 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 -1.5000 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 6.9282 -2.0000 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 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -5.0000 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 7.7942 -4.5000 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 3.4641 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 10.3923 -5.0000 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 -6.0000 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 5.1962 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 0.0000 C 0 0 3 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 -2.0000 0.0000 C 0 0 2 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 2.5981 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 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 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 -0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -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 0.0000 0.0000 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 9.5263 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -3.5000 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 5.1962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 22 1 0 0 0 0 3 22 1 0 0 0 0 4 39 1 0 0 0 0 5 45 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 8 23 1 0 0 0 0 9 14 2 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 41 1 0 0 0 0 19 24 2 0 0 0 0 19 30 1 0 0 0 0 20 29 2 0 0 0 0 20 35 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 42 1 0 0 0 0 24 32 1 0 0 0 0 25 36 1 0 0 0 0 26 41 1 0 0 0 0 27 30 2 0 0 0 0 27 37 1 0 0 0 0 28 6 1 6 0 0 0 28 33 1 0 0 0 0 28 42 1 0 0 0 0 29 31 1 0 0 0 0 29 39 1 0 0 0 0 30 45 1 0 0 0 0 31 38 2 0 0 0 0 31 42 1 0 0 0 0 32 36 2 3 0 0 0 32 43 1 0 0 0 0 33 39 1 0 0 0 0 33 44 2 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 34 38 1 0 0 0 0 37 46 1 0 0 0 0 43 47 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002659; DCL000068
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10461508
ChEBI
CAS Number

Drug Properties

Molecular Weight	618.40
ALogP	-2.4901
MLogP	3.99
XLogP	3.969
HDA	10
HBD	2
Rotatable Bonds	16
TPSA	109.66
RO5 Violation	0