NPASS drugs

Drug Information

Drug ID:	NPD7117
Drug Name:	Bi-2536
Molecular Formula:	C28H39N7O3
Canonical SMILES:	CC[C@H]1N(C2CCCC2)c2nc(ncc2N(C1=O)C)Nc1ccc(cc1OC)C(=NC1CCN(CC1)C)O
Standard InCHI:	InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1
Standard InCHIKey:	XQVVPGYIWAGRNI-JOCHJYFZSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7117

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	398
0.1-0.2	3088
0.2-0.3	9590
0.3-0.4	10996
0.4-0.5	3804
0.5-0.6	2447
0.6-0.7	558
0.7-0.8	9
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	0.7456	NPC242923
Intermediate Similarity	0.7382	NPC308906
Intermediate Similarity	0.7325	NPC30540
Intermediate Similarity	0.7166	NPC295452
Intermediate Similarity	0.7166	NPC171393
Intermediate Similarity	0.7161	NPC17565
Intermediate Similarity	0.7149	NPC160666
Intermediate Similarity	0.7113	NPC65277
Intermediate Similarity	0.7029	NPC17305
Remote Similarity	0.6996	NPC472031
Remote Similarity	0.6996	NPC472066
Remote Similarity	0.6996	NPC472067
Remote Similarity	0.6983	NPC132631
Remote Similarity	0.6983	NPC103687
Remote Similarity	0.6969	NPC56271
Remote Similarity	0.6933	NPC12100
Remote Similarity	0.6926	NPC314954
Remote Similarity	0.6917	NPC472068
Remote Similarity	0.6901	NPC130570
Remote Similarity	0.6897	NPC47059
Remote Similarity	0.6897	NPC329708
Remote Similarity	0.6897	NPC118832
Remote Similarity	0.6897	NPC264166
Remote Similarity	0.6897	NPC165349
Remote Similarity	0.6897	NPC274291
Remote Similarity	0.6895	NPC295228
Remote Similarity	0.6885	NPC323244
Remote Similarity	0.6863	NPC26543
Remote Similarity	0.6853	NPC476138
Remote Similarity	0.6853	NPC245816
Remote Similarity	0.6842	NPC469554
Remote Similarity	0.6842	NPC328924
Remote Similarity	0.6816	NPC257851
Remote Similarity	0.6816	NPC187145
Remote Similarity	0.6816	NPC186351
Remote Similarity	0.6809	NPC477111
Remote Similarity	0.6808	NPC478006
Remote Similarity	0.6805	NPC250178
Remote Similarity	0.68	NPC184225
Remote Similarity	0.678	NPC315467
Remote Similarity	0.6774	NPC101543
Remote Similarity	0.6765	NPC471603
Remote Similarity	0.6761	NPC115595
Remote Similarity	0.6755	NPC478009
Remote Similarity	0.6755	NPC478010
Remote Similarity	0.675	NPC8022
Remote Similarity	0.675	NPC470799
Remote Similarity	0.675	NPC477110
Remote Similarity	0.6748	NPC157931
Remote Similarity	0.6737	NPC82548
Remote Similarity	0.6736	NPC213530
Remote Similarity	0.6736	NPC476287
Remote Similarity	0.6736	NPC193267
Remote Similarity	0.6732	NPC142385
Remote Similarity	0.6732	NPC477795
Remote Similarity	0.6732	NPC477796
Remote Similarity	0.6732	NPC477806
Remote Similarity	0.6732	NPC477805
Remote Similarity	0.6726	NPC472289
Remote Similarity	0.6725	NPC280638
Remote Similarity	0.6724	NPC315957
Remote Similarity	0.6722	NPC305984
Remote Similarity	0.6719	NPC471891
Remote Similarity	0.6709	NPC475774
Remote Similarity	0.6706	NPC208522
Remote Similarity	0.6695	NPC26679
Remote Similarity	0.6693	NPC473312
Remote Similarity	0.6693	NPC72905
Remote Similarity	0.6682	NPC161887
Remote Similarity	0.668	NPC471614
Remote Similarity	0.6679	NPC74619
Remote Similarity	0.6667	NPC476451
Remote Similarity	0.6667	NPC184680
Remote Similarity	0.6667	NPC53534
Remote Similarity	0.6667	NPC35761
Remote Similarity	0.6667	NPC472061
Remote Similarity	0.6667	NPC162530
Remote Similarity	0.6654	NPC314882
Remote Similarity	0.6653	NPC477113
Remote Similarity	0.6653	NPC476041
Remote Similarity	0.6653	NPC304926
Remote Similarity	0.6652	NPC176538
Remote Similarity	0.6652	NPC230805
Remote Similarity	0.664	NPC41679
Remote Similarity	0.664	NPC470785
Remote Similarity	0.664	NPC24370
Remote Similarity	0.664	NPC319232
Remote Similarity	0.664	NPC470784
Remote Similarity	0.664	NPC49547
Remote Similarity	0.6639	NPC132642
Remote Similarity	0.6639	NPC185782
Remote Similarity	0.663	NPC478012
Remote Similarity	0.663	NPC478011
Remote Similarity	0.6627	NPC39092
Remote Similarity	0.6626	NPC303658
Remote Similarity	0.6626	NPC173080
Remote Similarity	0.6617	NPC314056
Remote Similarity	0.6613	NPC6215
Remote Similarity	0.6612	NPC147983
Remote Similarity	0.6612	NPC177996
Remote Similarity	0.6611	NPC167860
Remote Similarity	0.6611	NPC123976
Remote Similarity	0.661	NPC475070
Remote Similarity	0.6609	NPC287437
Remote Similarity	0.6605	NPC314176
Remote Similarity	0.6602	NPC316224
Remote Similarity	0.6597	NPC287208
Remote Similarity	0.6594	NPC477633
Remote Similarity	0.6586	NPC237978
Remote Similarity	0.6586	NPC471762
Remote Similarity	0.6585	NPC280272
Remote Similarity	0.6582	NPC472111
Remote Similarity	0.6579	NPC152620
Remote Similarity	0.6577	NPC137353
Remote Similarity	0.6573	NPC470018
Remote Similarity	0.6573	NPC2497
Remote Similarity	0.6571	NPC472099
Remote Similarity	0.6569	NPC174758
Remote Similarity	0.6561	NPC477549
Remote Similarity	0.656	NPC69843
Remote Similarity	0.656	NPC326363
Remote Similarity	0.6559	NPC322482
Remote Similarity	0.6548	NPC141053
Remote Similarity	0.6548	NPC323752
Remote Similarity	0.6546	NPC74575
Remote Similarity	0.6545	NPC310118
Remote Similarity	0.6545	NPC60621
Remote Similarity	0.6543	NPC478013
Remote Similarity	0.6538	NPC476167
Remote Similarity	0.6537	NPC75179
Remote Similarity	0.6537	NPC307963
Remote Similarity	0.6535	NPC28945
Remote Similarity	0.6533	NPC219963
Remote Similarity	0.6533	NPC266551
Remote Similarity	0.6532	NPC125597
Remote Similarity	0.6531	NPC315804
Remote Similarity	0.6531	NPC313804
Remote Similarity	0.6531	NPC136924
Remote Similarity	0.6529	NPC469592
Remote Similarity	0.6529	NPC471080
Remote Similarity	0.6527	NPC476465
Remote Similarity	0.6518	NPC216612
Remote Similarity	0.6515	NPC63109
Remote Similarity	0.6515	NPC54981
Remote Similarity	0.6513	NPC323345
Remote Similarity	0.6513	NPC470164
Remote Similarity	0.6511	NPC19872
Remote Similarity	0.6511	NPC249040
Remote Similarity	0.6511	NPC329793
Remote Similarity	0.651	NPC474183
Remote Similarity	0.65	NPC174672
Remote Similarity	0.65	NPC469589
Remote Similarity	0.6496	NPC192315
Remote Similarity	0.6491	NPC150447
Remote Similarity	0.649	NPC467439
Remote Similarity	0.6488	NPC112206
Remote Similarity	0.6488	NPC202605
Remote Similarity	0.6488	NPC94157
Remote Similarity	0.6484	NPC471178
Remote Similarity	0.6484	NPC477634
Remote Similarity	0.6483	NPC232727
Remote Similarity	0.6482	NPC220852
Remote Similarity	0.6481	NPC251090
Remote Similarity	0.6478	NPC473317
Remote Similarity	0.6475	NPC51854
Remote Similarity	0.6473	NPC113369
Remote Similarity	0.6473	NPC471304
Remote Similarity	0.6473	NPC5145
Remote Similarity	0.6471	NPC285343
Remote Similarity	0.6468	NPC476578
Remote Similarity	0.6468	NPC128823
Remote Similarity	0.6468	NPC4071
Remote Similarity	0.6468	NPC260434
Remote Similarity	0.6468	NPC476582
Remote Similarity	0.6462	NPC161801
Remote Similarity	0.6459	NPC148889
Remote Similarity	0.6459	NPC81175
Remote Similarity	0.6458	NPC179896
Remote Similarity	0.6458	NPC475910
Remote Similarity	0.6457	NPC325976
Remote Similarity	0.6456	NPC211813
Remote Similarity	0.6454	NPC194740
Remote Similarity	0.6454	NPC311906
Remote Similarity	0.6454	NPC66777
Remote Similarity	0.6453	NPC208751
Remote Similarity	0.6452	NPC46970
Remote Similarity	0.645	NPC92111
Remote Similarity	0.6446	NPC208284
Remote Similarity	0.6441	NPC121772
Remote Similarity	0.6437	NPC9729
Remote Similarity	0.6429	NPC223427
Remote Similarity	0.6426	NPC122436
Remote Similarity	0.6426	NPC64216
Remote Similarity	0.6423	NPC469594
Remote Similarity	0.642	NPC477861
Remote Similarity	0.6414	NPC473185
Remote Similarity	0.6414	NPC244536
Remote Similarity	0.6414	NPC107160
Remote Similarity	0.6414	NPC110151
Remote Similarity	0.6413	NPC472789

Drug Structure

NPD7117 OpenBabel08211711362D 40 44 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 7.7942 -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 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 1.5827 -2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 -2.9945 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 1.7321 0.0000 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 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 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 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 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 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 6.9282 -3.0000 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 -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 5 1 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 4 38 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 20 1 0 0 0 0 9 20 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 14 33 1 0 0 0 0 15 33 1 0 0 0 0 16 18 2 0 0 0 0 16 24 1 0 0 0 0 17 23 2 0 0 0 0 17 29 1 0 0 0 0 18 26 1 0 0 0 0 19 30 1 0 0 0 0 20 35 1 0 0 0 0 21 24 2 0 0 0 0 21 31 1 0 0 0 0 22 5 1 6 0 0 0 22 27 1 0 0 0 0 22 35 1 0 0 0 0 23 25 1 0 0 0 0 23 34 1 0 0 0 0 24 38 1 0 0 0 0 25 32 2 0 0 0 0 25 35 1 0 0 0 0 26 30 2 3 0 0 0 26 36 1 0 0 0 0 27 34 1 0 0 0 0 27 37 2 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 28 32 1 0 0 0 0 31 39 1 0 0 0 0 36 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000067
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11364421
ChEBI
CAS Number

Drug Properties

Molecular Weight	521.31
ALogP	-3.2691
MLogP	3.44
XLogP	3.211
HDA	9
HBD	2
Rotatable Bonds	12
TPSA	106.42
RO5 Violation	0