NPASS drugs

Drug Information

Drug ID:	NPD8284
Drug Name:	argyrin B
Molecular Formula:	C41H46N10O8S
Canonical SMILES:	CC[C@H]1N=C(O)CN=C(O)[C@@H](N=C(O)[C@@H](N=C(O)c2nc([C@H](N=C(CN(C(=O)C(=C)N=C1O)C)O)C)sc2)Cc1c[nH]c2c1cccc2)Cc1c[nH]c2c1c(OC)ccc2
Standard InCHI:	InChI=1S/C41H46N10O8S/c1-6-26-37(55)46-22(3)41(58)51(4)19-34(53)45-21(2)40-50-31(20-60-40)39(57)49-30(14-23-16-42-27-11-8-7-10-25(23)27)38(56)48-29(36(54)44-18-33(52)47-26)15-24-17-43-28-12-9-13-32(59-5)35(24)28/h7-13,16-17,20-21,26,29-30,42-43H,3,6,14-15,18-19H2,1-2,4-5H3,(H,44,54)(H,45,53)(H,46,55)(H,47,52)(H,48,56)(H,49,57)/t21-,26-,29+,30+/m1/s1
Standard InCHIKey:	OVJDNZFLEREPKG-VPMCBBNJSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8284

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	500
0.1-0.2	3481
0.2-0.3	9362
0.3-0.4	12086
0.4-0.5	2754
0.5-0.6	1738
0.6-0.7	854
0.7-0.8	115
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	0.7958	NPC153467
Intermediate Similarity	0.7937	NPC153400
Intermediate Similarity	0.7805	NPC325976
Intermediate Similarity	0.7642	NPC326363
Intermediate Similarity	0.7583	NPC170114
Intermediate Similarity	0.7542	NPC470549
Intermediate Similarity	0.7521	NPC303658
Intermediate Similarity	0.75	NPC314056
Intermediate Similarity	0.747	NPC477861
Intermediate Similarity	0.7458	NPC31385
Intermediate Similarity	0.7458	NPC75726
Intermediate Similarity	0.7458	NPC110602
Intermediate Similarity	0.7449	NPC24370
Intermediate Similarity	0.7449	NPC319232
Intermediate Similarity	0.7435	NPC478012
Intermediate Similarity	0.7418	NPC193267
Intermediate Similarity	0.7418	NPC213530
Intermediate Similarity	0.7416	NPC478013
Intermediate Similarity	0.7407	NPC79386
Intermediate Similarity	0.7391	NPC15801
Intermediate Similarity	0.739	NPC314954
Intermediate Similarity	0.739	NPC194740
Intermediate Similarity	0.7358	NPC310118
Intermediate Similarity	0.7354	NPC78609
Intermediate Similarity	0.7308	NPC26543
Intermediate Similarity	0.7306	NPC478011
Intermediate Similarity	0.7303	NPC11464
Intermediate Similarity	0.7294	NPC101350
Intermediate Similarity	0.7288	NPC121772
Intermediate Similarity	0.7284	NPC471080
Intermediate Similarity	0.7284	NPC469592
Intermediate Similarity	0.728	NPC473185
Intermediate Similarity	0.728	NPC110151
Intermediate Similarity	0.7279	NPC314176
Intermediate Similarity	0.7276	NPC39092
Intermediate Similarity	0.7273	NPC323752
Intermediate Similarity	0.7261	NPC174672
Intermediate Similarity	0.7258	NPC16352
Intermediate Similarity	0.7255	NPC28945
Intermediate Similarity	0.7255	NPC235685
Intermediate Similarity	0.7238	NPC285558
Intermediate Similarity	0.7236	NPC469594
Intermediate Similarity	0.7236	NPC264285
Intermediate Similarity	0.7233	NPC469554
Intermediate Similarity	0.7231	NPC123976
Intermediate Similarity	0.7231	NPC167860
Intermediate Similarity	0.7227	NPC470784
Intermediate Similarity	0.7227	NPC478029
Intermediate Similarity	0.7216	NPC478028
Intermediate Similarity	0.7203	NPC63971
Intermediate Similarity	0.7203	NPC91868
Intermediate Similarity	0.7197	NPC475774
Intermediate Similarity	0.7195	NPC305984
Intermediate Similarity	0.7191	NPC13880
Intermediate Similarity	0.719	NPC162860
Intermediate Similarity	0.7188	NPC184680
Intermediate Similarity	0.7185	NPC232727
Intermediate Similarity	0.718	NPC478006
Intermediate Similarity	0.7178	NPC54420
Intermediate Similarity	0.7176	NPC477635
Intermediate Similarity	0.7176	NPC477630
Intermediate Similarity	0.7165	NPC101543
Intermediate Similarity	0.716	NPC470785
Intermediate Similarity	0.7154	NPC41982
Intermediate Similarity	0.7149	NPC60621
Intermediate Similarity	0.7137	NPC63279
Intermediate Similarity	0.7131	NPC473640
Intermediate Similarity	0.7131	NPC171317
Intermediate Similarity	0.7122	NPC478010
Intermediate Similarity	0.7119	NPC107077
Intermediate Similarity	0.7119	NPC174758
Intermediate Similarity	0.7119	NPC223791
Intermediate Similarity	0.7113	NPC475506
Intermediate Similarity	0.711	NPC478030
Intermediate Similarity	0.7109	NPC297642
Intermediate Similarity	0.7107	NPC315411
Intermediate Similarity	0.7106	NPC307963
Intermediate Similarity	0.7101	NPC100321
Intermediate Similarity	0.7094	NPC314882
Intermediate Similarity	0.7085	NPC183407
Intermediate Similarity	0.7083	NPC155143
Intermediate Similarity	0.708	NPC477532
Intermediate Similarity	0.7075	NPC470900
Intermediate Similarity	0.7073	NPC266931
Intermediate Similarity	0.7071	NPC19872
Intermediate Similarity	0.7071	NPC477633
Intermediate Similarity	0.707	NPC220852
Intermediate Similarity	0.707	NPC141053
Intermediate Similarity	0.7068	NPC473179
Intermediate Similarity	0.7059	NPC315499
Intermediate Similarity	0.7059	NPC475253
Intermediate Similarity	0.7057	NPC315061
Intermediate Similarity	0.7054	NPC285343
Intermediate Similarity	0.7054	NPC473183
Intermediate Similarity	0.7049	NPC469589
Intermediate Similarity	0.7046	NPC251090
Intermediate Similarity	0.7045	NPC478157
Intermediate Similarity	0.704	NPC477533
Intermediate Similarity	0.704	NPC132642
Intermediate Similarity	0.7033	NPC75634
Intermediate Similarity	0.7033	NPC316981
Intermediate Similarity	0.7031	NPC475196
Intermediate Similarity	0.7031	NPC196718
Intermediate Similarity	0.7021	NPC92111
Intermediate Similarity	0.702	NPC5145
Intermediate Similarity	0.7017	NPC243834
Intermediate Similarity	0.7017	NPC70956
Intermediate Similarity	0.7016	NPC152768
Intermediate Similarity	0.7016	NPC36405
Intermediate Similarity	0.7016	NPC8022
Intermediate Similarity	0.7016	NPC148183
Intermediate Similarity	0.7016	NPC470799
Intermediate Similarity	0.7009	NPC213629
Intermediate Similarity	0.7008	NPC287208
Intermediate Similarity	0.7	NPC176538
Remote Similarity	0.6996	NPC478009
Remote Similarity	0.6992	NPC260434
Remote Similarity	0.6988	NPC476041
Remote Similarity	0.6988	NPC304926
Remote Similarity	0.6987	NPC470499
Remote Similarity	0.6983	NPC200836
Remote Similarity	0.698	NPC478158
Remote Similarity	0.6979	NPC76748
Remote Similarity	0.6977	NPC473184
Remote Similarity	0.697	NPC471891
Remote Similarity	0.6966	NPC46580
Remote Similarity	0.6965	NPC102593
Remote Similarity	0.6965	NPC477516
Remote Similarity	0.6964	NPC94157
Remote Similarity	0.6964	NPC26679
Remote Similarity	0.6962	NPC106937
Remote Similarity	0.696	NPC477714
Remote Similarity	0.696	NPC315467
Remote Similarity	0.6958	NPC187558
Remote Similarity	0.6957	NPC122436
Remote Similarity	0.6955	NPC475070
Remote Similarity	0.6955	NPC257511
Remote Similarity	0.695	NPC295228
Remote Similarity	0.6948	NPC274982
Remote Similarity	0.6944	NPC473317
Remote Similarity	0.6939	NPC82548
Remote Similarity	0.6938	NPC180504
Remote Similarity	0.6936	NPC296527
Remote Similarity	0.6929	NPC125597
Remote Similarity	0.6923	NPC82370
Remote Similarity	0.692	NPC477715
Remote Similarity	0.6914	NPC53534
Remote Similarity	0.6914	NPC245816
Remote Similarity	0.6914	NPC476138
Remote Similarity	0.6912	NPC140284
Remote Similarity	0.6912	NPC75609
Remote Similarity	0.6911	NPC185782
Remote Similarity	0.6908	NPC115282
Remote Similarity	0.6904	NPC242209
Remote Similarity	0.6899	NPC165743
Remote Similarity	0.6897	NPC474183
Remote Similarity	0.6897	NPC11408
Remote Similarity	0.6889	NPC258048
Remote Similarity	0.6888	NPC293917
Remote Similarity	0.6886	NPC152620
Remote Similarity	0.6875	NPC34580
Remote Similarity	0.6875	NPC124920
Remote Similarity	0.6875	NPC304307
Remote Similarity	0.6875	NPC118559
Remote Similarity	0.6875	NPC261251
Remote Similarity	0.6873	NPC284888
Remote Similarity	0.6872	NPC193761
Remote Similarity	0.686	NPC475859
Remote Similarity	0.686	NPC477531
Remote Similarity	0.686	NPC474877
Remote Similarity	0.686	NPC475969
Remote Similarity	0.6858	NPC184225
Remote Similarity	0.6855	NPC320968
Remote Similarity	0.6855	NPC208284
Remote Similarity	0.685	NPC162748
Remote Similarity	0.6849	NPC99666
Remote Similarity	0.6848	NPC252251
Remote Similarity	0.6848	NPC100547
Remote Similarity	0.6844	NPC223427
Remote Similarity	0.6844	NPC75498
Remote Similarity	0.6844	NPC53144
Remote Similarity	0.6844	NPC217554
Remote Similarity	0.6836	NPC214142
Remote Similarity	0.6836	NPC202503
Remote Similarity	0.6835	NPC314254
Remote Similarity	0.6835	NPC313966
Remote Similarity	0.683	NPC81939
Remote Similarity	0.683	NPC284141
Remote Similarity	0.6829	NPC193777
Remote Similarity	0.6829	NPC323927
Remote Similarity	0.6822	NPC95240
Remote Similarity	0.6822	NPC477175
Remote Similarity	0.6822	NPC209174
Remote Similarity	0.6822	NPC470730
Remote Similarity	0.6822	NPC470729
Remote Similarity	0.6822	NPC223409
Remote Similarity	0.6822	NPC322135
Remote Similarity	0.6822	NPC477176
Remote Similarity	0.682	NPC272549
Remote Similarity	0.682	NPC84853

Drug Structure

NPD8284 OpenBabel08211713002D 68 73 0 0 1 0 0 0 0 0999 V2000 -1.7172 -4.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6696 2.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7503 -1.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7934 0.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6001 -9.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7934 -5.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0695 -2.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4033 -1.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3078 -7.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0862 -2.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7539 -1.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3863 -6.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4052 -8.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8284 -2.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9798 -6.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1531 -1.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4484 -5.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5391 -6.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1621 -0.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5391 1.4659 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7588 -1.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4371 -2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9712 -6.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4368 -2.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6639 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7706 -1.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 -6.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3710 -5.3710 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8369 -2.8320 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0781 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5811 -7.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5731 -5.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5731 1.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6596 -6.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5050 -5.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -3.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5781 -3.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5781 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5050 1.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9773 -0.6439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4316 -5.3373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5391 -6.1298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5391 1.4659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7588 -2.8320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 -5.3710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0781 -4.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8369 -1.8320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3710 0.7071 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 1.1904 -6.7949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1904 2.1310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8877 -6.7949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4239 -4.1806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5020 -4.1806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5020 -0.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4239 -0.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6785 -8.1866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3756 0.2241 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.0034 0.3558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1570 -4.6489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7992 -7.5882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7992 2.9243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2789 -7.5882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2172 -3.5718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2953 -3.5718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6325 0.5081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 3 22 2 0 0 0 0 4 51 1 0 0 0 0 5 59 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 25 2 0 0 0 0 11 27 2 0 0 0 0 12 28 1 0 0 0 0 13 32 2 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 23 2 0 0 0 0 16 42 1 0 0 0 0 17 24 2 0 0 0 0 17 43 1 0 0 0 0 18 33 1 0 0 0 0 18 44 1 0 0 0 0 19 34 1 0 0 0 0 19 51 1 0 0 0 0 20 31 2 0 0 0 0 20 60 1 0 0 0 0 21 2 1 6 0 0 0 21 40 1 0 0 0 0 21 45 1 0 0 0 0 22 41 1 0 0 0 0 22 46 1 0 0 0 0 23 25 1 0 0 0 0 24 35 1 0 0 0 0 25 27 1 0 0 0 0 26 6 1 6 0 0 0 26 37 1 0 0 0 0 26 47 1 0 0 0 0 27 42 1 0 0 0 0 28 35 2 0 0 0 0 28 43 1 0 0 0 0 29 15 1 1 0 0 0 29 36 1 0 0 0 0 29 48 1 0 0 0 0 30 14 1 1 0 0 0 30 38 1 0 0 0 0 30 49 1 0 0 0 0 31 39 1 0 0 0 0 31 50 1 0 0 0 0 32 35 1 0 0 0 0 32 59 1 0 0 0 0 33 47 2 3 0 0 0 33 52 1 0 0 0 0 34 45 2 3 0 0 0 34 53 1 0 0 0 0 36 44 2 3 0 0 0 36 54 1 0 0 0 0 37 46 2 3 0 0 0 37 55 1 0 0 0 0 38 48 2 3 0 0 0 38 56 1 0 0 0 0 39 49 2 3 0 0 0 39 57 1 0 0 0 0 40 50 2 0 0 0 0 40 60 1 0 0 0 0 41 51 1 0 0 0 0 41 58 2 0 0 0 0 42 61 1 0 0 0 0 43 62 1 0 0 0 0 52 63 1 0 0 0 0 53 64 1 0 0 0 0 54 65 1 0 0 0 0 55 66 1 0 0 0 0 56 67 1 0 0 0 0 57 68 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001882
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	838.32
ALogP	-2.1614
MLogP	3.88
XLogP	2.742
HDA	17
HBD	8
Rotatable Bonds	16
TPSA	297.79
RO5 Violation	2