NPASS drugs

Drug Information

Drug ID:	NPD8040
Drug Name:	Org-9616
Molecular Formula:	C36H61N2O4
Canonical SMILES:	CCCC(=O)O[C@@H]1[C@H](C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@H](N1CCCCC1)[C@H](C2)OC(=O)C)[N+]1(C)CCCCC1
Standard InCHI:	InChI=1S/C36H61N2O4/c1-6-13-33(40)42-34-31(38(5)20-11-8-12-21-38)23-29-27-15-14-26-22-32(41-25(2)39)30(37-18-9-7-10-19-37)24-36(26,4)28(27)16-17-35(29,34)3/h26-32,34H,6-24H2,1-5H3/q+1/t26-,27+,28-,29-,30-,31-,32-,34+,35-,36-/m0/s1
Standard InCHIKey:	JKRUIPFBZRSBER-CVSMEZCZSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8040

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	102
0.1-0.2	1452
0.2-0.3	13358
0.3-0.4	8573
0.4-0.5	6089
0.5-0.6	1237
0.6-0.7	73
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	0.7395	NPC470594
Intermediate Similarity	0.7395	NPC470593
Intermediate Similarity	0.7248	NPC220111
Intermediate Similarity	0.72	NPC309249
Intermediate Similarity	0.7177	NPC476501
Intermediate Similarity	0.712	NPC476497
Remote Similarity	0.6916	NPC312637
Remote Similarity	0.685	NPC212106
Remote Similarity	0.6847	NPC292819
Remote Similarity	0.681	NPC83047
Remote Similarity	0.681	NPC8009
Remote Similarity	0.681	NPC267217
Remote Similarity	0.681	NPC48127
Remote Similarity	0.675	NPC28224
Remote Similarity	0.6724	NPC36497
Remote Similarity	0.6694	NPC96080
Remote Similarity	0.6694	NPC208118
Remote Similarity	0.6694	NPC135431
Remote Similarity	0.6694	NPC99905
Remote Similarity	0.6639	NPC139778
Remote Similarity	0.6639	NPC476955
Remote Similarity	0.6639	NPC209252
Remote Similarity	0.6639	NPC476502
Remote Similarity	0.6583	NPC474459
Remote Similarity	0.6538	NPC476967
Remote Similarity	0.6532	NPC475887
Remote Similarity	0.6529	NPC474452
Remote Similarity	0.6518	NPC155985
Remote Similarity	0.6518	NPC174117
Remote Similarity	0.6515	NPC262050
Remote Similarity	0.6504	NPC165396
Remote Similarity	0.6493	NPC474210
Remote Similarity	0.6484	NPC476503
Remote Similarity	0.648	NPC475340
Remote Similarity	0.6475	NPC478137
Remote Similarity	0.6471	NPC470595
Remote Similarity	0.6441	NPC86906
Remote Similarity	0.6417	NPC473994
Remote Similarity	0.6406	NPC473477
Remote Similarity	0.6404	NPC473537
Remote Similarity	0.6378	NPC476504
Remote Similarity	0.6364	NPC72753
Remote Similarity	0.6364	NPC323156
Remote Similarity	0.6364	NPC472313
Remote Similarity	0.6356	NPC470596
Remote Similarity	0.6356	NPC475239
Remote Similarity	0.6348	NPC475249
Remote Similarity	0.6348	NPC252564
Remote Similarity	0.6341	NPC477963
Remote Similarity	0.6325	NPC194750
Remote Similarity	0.6325	NPC233274
Remote Similarity	0.6325	NPC470592
Remote Similarity	0.6325	NPC287638
Remote Similarity	0.632	NPC39485
Remote Similarity	0.632	NPC221196
Remote Similarity	0.6311	NPC66862
Remote Similarity	0.6293	NPC201712
Remote Similarity	0.6271	NPC97336
Remote Similarity	0.626	NPC80834
Remote Similarity	0.626	NPC469968
Remote Similarity	0.624	NPC470538
Remote Similarity	0.6239	NPC475518
Remote Similarity	0.6226	NPC109533
Remote Similarity	0.6202	NPC472458
Remote Similarity	0.6179	NPC79238
Remote Similarity	0.6174	NPC289140
Remote Similarity	0.6174	NPC476903
Remote Similarity	0.6134	NPC241879
Remote Similarity	0.6132	NPC261616
Remote Similarity	0.6129	NPC124358
Remote Similarity	0.6124	NPC242692
Remote Similarity	0.6111	NPC323180
Remote Similarity	0.6083	NPC212874
Remote Similarity	0.6055	NPC175419
Remote Similarity	0.605	NPC476755
Remote Similarity	0.6048	NPC246399
Remote Similarity	0.6048	NPC34977
Remote Similarity	0.6038	NPC73013
Remote Similarity	0.6036	NPC21035
Remote Similarity	0.5946	NPC323958
Remote Similarity	0.5946	NPC119633
Remote Similarity	0.5946	NPC171698
Remote Similarity	0.5946	NPC321340
Remote Similarity	0.5946	NPC270957
Remote Similarity	0.5943	NPC243594
Remote Similarity	0.5943	NPC31031
Remote Similarity	0.5902	NPC195841
Remote Similarity	0.5902	NPC233256
Remote Similarity	0.5888	NPC476176
Remote Similarity	0.5888	NPC220379
Remote Similarity	0.5882	NPC473442
Remote Similarity	0.5882	NPC120167
Remote Similarity	0.5877	NPC77756
Remote Similarity	0.5873	NPC476498
Remote Similarity	0.5872	NPC61107
Remote Similarity	0.5872	NPC289486
Remote Similarity	0.5865	NPC272359
Remote Similarity	0.5856	NPC98270
Remote Similarity	0.5854	NPC46981
Remote Similarity	0.5849	NPC212453
Remote Similarity	0.5849	NPC471151
Remote Similarity	0.584	NPC287764
Remote Similarity	0.5833	NPC304194
Remote Similarity	0.5821	NPC237286
Remote Similarity	0.581	NPC478105
Remote Similarity	0.5794	NPC471045
Remote Similarity	0.5789	NPC472234
Remote Similarity	0.5789	NPC472233
Remote Similarity	0.5789	NPC135005
Remote Similarity	0.5781	NPC476499
Remote Similarity	0.578	NPC73515
Remote Similarity	0.5769	NPC475230
Remote Similarity	0.5766	NPC475509
Remote Similarity	0.5766	NPC319909
Remote Similarity	0.5763	NPC296936
Remote Similarity	0.5758	NPC238323
Remote Similarity	0.5755	NPC4209
Remote Similarity	0.5755	NPC471046
Remote Similarity	0.5748	NPC477291
Remote Similarity	0.5741	NPC80891
Remote Similarity	0.5741	NPC305835
Remote Similarity	0.5741	NPC477287
Remote Similarity	0.5741	NPC201276
Remote Similarity	0.5735	NPC478136
Remote Similarity	0.5728	NPC255050
Remote Similarity	0.5728	NPC127553
Remote Similarity	0.5727	NPC13494
Remote Similarity	0.5726	NPC476756
Remote Similarity	0.5726	NPC317534
Remote Similarity	0.5726	NPC244982
Remote Similarity	0.5714	NPC477508
Remote Similarity	0.5714	NPC34811
Remote Similarity	0.5714	NPC63511
Remote Similarity	0.5714	NPC167702
Remote Similarity	0.5714	NPC280026
Remote Similarity	0.5714	NPC210157
Remote Similarity	0.5714	NPC74639
Remote Similarity	0.5714	NPC75810
Remote Similarity	0.5714	NPC470591
Remote Similarity	0.5702	NPC4309
Remote Similarity	0.5701	NPC171658
Remote Similarity	0.5701	NPC143133
Remote Similarity	0.5701	NPC207010
Remote Similarity	0.5701	NPC298168
Remote Similarity	0.5701	NPC474404
Remote Similarity	0.5701	NPC317913
Remote Similarity	0.5691	NPC119329
Remote Similarity	0.5688	NPC472853
Remote Similarity	0.5676	NPC473742
Remote Similarity	0.5673	NPC469940
Remote Similarity	0.5667	NPC91604
Remote Similarity	0.5662	NPC280903
Remote Similarity	0.566	NPC212733
Remote Similarity	0.5656	NPC176012
Remote Similarity	0.5652	NPC478139
Remote Similarity	0.5648	NPC324700
Remote Similarity	0.5648	NPC80089
Remote Similarity	0.5648	NPC185465
Remote Similarity	0.5648	NPC171426
Remote Similarity	0.5648	NPC224802
Remote Similarity	0.5648	NPC329117
Remote Similarity	0.5648	NPC199965
Remote Similarity	0.5648	NPC34046
Remote Similarity	0.5648	NPC476732
Remote Similarity	0.5643	NPC477072
Remote Similarity	0.5636	NPC190940
Remote Similarity	0.5636	NPC48756
Remote Similarity	0.5636	NPC58631
Remote Similarity	0.5636	NPC271572
Remote Similarity	0.5636	NPC474870
Remote Similarity	0.5636	NPC280781
Remote Similarity	0.5636	NPC192456
Remote Similarity	0.5635	NPC218602
Remote Similarity	0.5635	NPC95920
Remote Similarity	0.5635	NPC147835
Remote Similarity	0.5635	NPC85001
Remote Similarity	0.5635	NPC253645
Remote Similarity	0.5631	NPC178541
Remote Similarity	0.563	NPC471843
Remote Similarity	0.563	NPC321197
Remote Similarity	0.563	NPC296686
Remote Similarity	0.5625	NPC473336
Remote Similarity	0.5625	NPC471044
Remote Similarity	0.562	NPC128698
Remote Similarity	0.562	NPC20028
Remote Similarity	0.562	NPC239768
Remote Similarity	0.5614	NPC252714
Remote Similarity	0.5607	NPC25110

Drug Structure

NPD8040 OpenBabel08211712032D 42 47 0 0 1 0 0 0 0 0999 V2000 1.1496 4.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2876 -4.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5558 -0.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5278 1.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0467 3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9065 -0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3886 -0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8036 -1.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1112 0.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6250 -0.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2347 0.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1489 2.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7038 -2.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8519 -2.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7039 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8519 0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9054 -1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2129 -0.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7075 -0.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3172 1.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4071 -2.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7027 -0.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4071 -0.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7098 -3.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5558 -2.4587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8519 -1.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7039 -0.9831 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.9831 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2585 -1.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7027 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2584 -2.4587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0460 1.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8519 0.4919 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5558 -1.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1100 -0.9835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5536 0.4915 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7320 -3.9512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8409 1.2964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1098 -2.9504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 1.4745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 25 1 0 0 0 0 5 38 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 26 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 17 35 1 0 0 0 0 18 37 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 38 1 0 0 0 0 22 26 1 0 0 0 0 22 32 1 0 0 0 0 23 29 1 0 0 0 0 24 36 1 0 0 0 0 25 39 2 0 0 0 0 25 41 1 0 0 0 0 26 36 1 6 0 0 0 27 15 1 1 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 36 1 6 0 0 0 29 35 1 6 0 0 0 30 24 1 6 0 0 0 30 32 1 0 0 0 0 30 37 1 0 0 0 0 31 23 1 6 0 0 0 31 34 1 0 0 0 0 31 38 1 0 0 0 0 32 41 1 1 0 0 0 33 40 2 0 0 0 0 33 42 1 0 0 0 0 34 35 1 1 0 0 0 34 42 1 0 0 0 0 35 3 1 6 0 0 0 36 4 1 6 0 0 0 M CHG 1 38 1 M END $$$$

External Identifiers

TTD	DIB001915
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	585.46
ALogP	-2.3194
MLogP	4.76
XLogP	7.599
HDA	5
HBD	0
Rotatable Bonds	13
TPSA	55.84
RO5 Violation	1