NPASS drugs

Drug Information

Drug ID:	NPD6078
Drug Name:
Molecular Formula:	C24H34N8O7
Canonical SMILES:	CC[C@H]1N=C(O)c2cccc(c2)CN=C(O)[C@@H](N=C(CN=C([C@@H](N(C1=O)C)CCCNC(=N)N)O)O)C(=O)O
Standard InCHI:	InChI=1S/C24H34N8O7/c1-3-15-22(37)32(2)16(8-5-9-27-24(25)26)20(35)29-12-17(33)31-18(23(38)39)21(36)28-11-13-6-4-7-14(10-13)19(34)30-15/h4,6-7,10,15-16,18H,3,5,8-9,11-12H2,1-2H3,(H,28,36)(H,29,35)(H,30,34)(H,31,33)(H,38,39)(H4,25,26,27)/t15-,16+,18-/m1/s1
Standard InCHIKey:	HOHUGORIXQHLFL-SOLBZPMBSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6078

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	135
0.1-0.2	893
0.2-0.3	5322
0.3-0.4	10919
0.4-0.5	11190
0.5-0.6	1955
0.6-0.7	392
0.7-0.8	83
0.8-0.85	0
0.85-0.9	1
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
High Similarity	0.8897	NPC311658
Intermediate Similarity	0.7925	NPC114806
Intermediate Similarity	0.7862	NPC24617
Intermediate Similarity	0.7805	NPC198254
Intermediate Similarity	0.7805	NPC274198
Intermediate Similarity	0.7744	NPC129486
Intermediate Similarity	0.7707	NPC300443
Intermediate Similarity	0.7697	NPC276506
Intermediate Similarity	0.7665	NPC165285
Intermediate Similarity	0.7619	NPC196243
Intermediate Similarity	0.7605	NPC475532
Intermediate Similarity	0.7578	NPC324850
Intermediate Similarity	0.7566	NPC132636
Intermediate Similarity	0.7562	NPC473580
Intermediate Similarity	0.7544	NPC473404
Intermediate Similarity	0.7531	NPC1390
Intermediate Similarity	0.7531	NPC62104
Intermediate Similarity	0.7516	NPC48202
Intermediate Similarity	0.7485	NPC469243
Intermediate Similarity	0.7485	NPC153554
Intermediate Similarity	0.7456	NPC17698
Intermediate Similarity	0.7434	NPC314835
Intermediate Similarity	0.7421	NPC7817
Intermediate Similarity	0.7421	NPC475168
Intermediate Similarity	0.7383	NPC311753
Intermediate Similarity	0.7378	NPC475544
Intermediate Similarity	0.7349	NPC217804
Intermediate Similarity	0.7349	NPC210377
Intermediate Similarity	0.7349	NPC223207
Intermediate Similarity	0.7349	NPC22883
Intermediate Similarity	0.7349	NPC5719
Intermediate Similarity	0.7321	NPC280022
Intermediate Similarity	0.7321	NPC66490
Intermediate Similarity	0.7305	NPC304074
Intermediate Similarity	0.7305	NPC15068
Intermediate Similarity	0.7305	NPC471771
Intermediate Similarity	0.7305	NPC290755
Intermediate Similarity	0.7288	NPC102959
Intermediate Similarity	0.7284	NPC470902
Intermediate Similarity	0.7262	NPC63040
Intermediate Similarity	0.7261	NPC315283
Intermediate Similarity	0.7261	NPC314388
Intermediate Similarity	0.726	NPC71684
Intermediate Similarity	0.7253	NPC477550
Intermediate Similarity	0.7253	NPC477552
Intermediate Similarity	0.7247	NPC60516
Intermediate Similarity	0.7247	NPC61332
Intermediate Similarity	0.7247	NPC240130
Intermediate Similarity	0.7215	NPC316008
Intermediate Similarity	0.7215	NPC313867
Intermediate Similarity	0.7174	NPC477551
Intermediate Similarity	0.717	NPC314114
Intermediate Similarity	0.717	NPC314358
Intermediate Similarity	0.7162	NPC6975
Intermediate Similarity	0.7153	NPC470544
Intermediate Similarity	0.7143	NPC254798
Intermediate Similarity	0.7143	NPC189116
Intermediate Similarity	0.7143	NPC267237
Intermediate Similarity	0.7143	NPC202521
Intermediate Similarity	0.7135	NPC94862
Intermediate Similarity	0.7133	NPC477937
Intermediate Similarity	0.7127	NPC302715
Intermediate Similarity	0.7117	NPC473341
Intermediate Similarity	0.7103	NPC470545
Intermediate Similarity	0.7089	NPC468984
Intermediate Similarity	0.7088	NPC477632
Intermediate Similarity	0.7088	NPC477638
Intermediate Similarity	0.7086	NPC319766
Intermediate Similarity	0.7076	NPC46009
Intermediate Similarity	0.7075	NPC476990
Intermediate Similarity	0.707	NPC214988
Intermediate Similarity	0.7067	NPC101719
Intermediate Similarity	0.7056	NPC477636
Intermediate Similarity	0.7055	NPC470546
Intermediate Similarity	0.7039	NPC111428
Intermediate Similarity	0.7037	NPC13470
Intermediate Similarity	0.703	NPC244509
Intermediate Similarity	0.7029	NPC97526
Intermediate Similarity	0.7029	NPC119652
Intermediate Similarity	0.7012	NPC56685
Intermediate Similarity	0.7	NPC315266
Intermediate Similarity	0.7	NPC22746
Intermediate Similarity	0.7	NPC61004
Intermediate Similarity	0.7	NPC222466
Remote Similarity	0.698	NPC252878
Remote Similarity	0.6978	NPC477631
Remote Similarity	0.6968	NPC287401
Remote Similarity	0.6959	NPC200964
Remote Similarity	0.6957	NPC329295
Remote Similarity	0.6957	NPC81026
Remote Similarity	0.6946	NPC326349
Remote Similarity	0.6946	NPC323336
Remote Similarity	0.6937	NPC476978
Remote Similarity	0.6933	NPC46427
Remote Similarity	0.6933	NPC2501
Remote Similarity	0.6928	NPC469903
Remote Similarity	0.6928	NPC469666
Remote Similarity	0.6923	NPC141050
Remote Similarity	0.6923	NPC73655
Remote Similarity	0.6918	NPC239357
Remote Similarity	0.6918	NPC476989
Remote Similarity	0.6914	NPC16188
Remote Similarity	0.6905	NPC244336
Remote Similarity	0.6898	NPC469443
Remote Similarity	0.6894	NPC266741
Remote Similarity	0.6893	NPC475564
Remote Similarity	0.6893	NPC170302
Remote Similarity	0.6893	NPC475409
Remote Similarity	0.689	NPC473491
Remote Similarity	0.6883	NPC300315
Remote Similarity	0.6879	NPC475204
Remote Similarity	0.6879	NPC475123
Remote Similarity	0.6875	NPC474584
Remote Similarity	0.6875	NPC77905
Remote Similarity	0.6865	NPC477639
Remote Similarity	0.686	NPC209463
Remote Similarity	0.6857	NPC158277
Remote Similarity	0.6855	NPC476259
Remote Similarity	0.6855	NPC239762
Remote Similarity	0.6855	NPC163392
Remote Similarity	0.6848	NPC162104
Remote Similarity	0.6839	NPC130309
Remote Similarity	0.6839	NPC255447
Remote Similarity	0.6835	NPC471264
Remote Similarity	0.6835	NPC471265
Remote Similarity	0.6832	NPC326241
Remote Similarity	0.6815	NPC248283
Remote Similarity	0.6807	NPC261934
Remote Similarity	0.6807	NPC262166
Remote Similarity	0.6807	NPC5194
Remote Similarity	0.6807	NPC202198
Remote Similarity	0.6807	NPC122590
Remote Similarity	0.68	NPC306804
Remote Similarity	0.6795	NPC326966
Remote Similarity	0.6795	NPC246079
Remote Similarity	0.679	NPC5620
Remote Similarity	0.6781	NPC33742
Remote Similarity	0.678	NPC473546
Remote Similarity	0.677	NPC176226
Remote Similarity	0.6766	NPC39431
Remote Similarity	0.6765	NPC469902
Remote Similarity	0.6763	NPC328649
Remote Similarity	0.6761	NPC471165
Remote Similarity	0.6758	NPC96275
Remote Similarity	0.6744	NPC63931
Remote Similarity	0.6743	NPC328494
Remote Similarity	0.6742	NPC269750
Remote Similarity	0.6742	NPC194671
Remote Similarity	0.673	NPC127741
Remote Similarity	0.673	NPC68865
Remote Similarity	0.6725	NPC241794
Remote Similarity	0.6724	NPC315388
Remote Similarity	0.6723	NPC50016
Remote Similarity	0.6712	NPC35850
Remote Similarity	0.6712	NPC276949
Remote Similarity	0.6708	NPC469427
Remote Similarity	0.6708	NPC469426
Remote Similarity	0.6707	NPC135121
Remote Similarity	0.6705	NPC273755
Remote Similarity	0.669	NPC327481
Remote Similarity	0.6689	NPC273830
Remote Similarity	0.6687	NPC242159
Remote Similarity	0.6687	NPC313694
Remote Similarity	0.6686	NPC133470
Remote Similarity	0.6686	NPC289776
Remote Similarity	0.6686	NPC191863
Remote Similarity	0.6685	NPC51047
Remote Similarity	0.6684	NPC220060
Remote Similarity	0.6667	NPC26108
Remote Similarity	0.6667	NPC168861
Remote Similarity	0.6667	NPC471527
Remote Similarity	0.6667	NPC294516
Remote Similarity	0.6667	NPC279871
Remote Similarity	0.6667	NPC161069
Remote Similarity	0.6667	NPC107938
Remote Similarity	0.6649	NPC469444
Remote Similarity	0.6648	NPC45037
Remote Similarity	0.6648	NPC235194
Remote Similarity	0.6648	NPC230611
Remote Similarity	0.6648	NPC315542
Remote Similarity	0.6647	NPC297145
Remote Similarity	0.6647	NPC197743
Remote Similarity	0.6646	NPC268841
Remote Similarity	0.6646	NPC307357
Remote Similarity	0.6646	NPC46098
Remote Similarity	0.6632	NPC473450
Remote Similarity	0.663	NPC246591
Remote Similarity	0.6628	NPC68650
Remote Similarity	0.6627	NPC129666
Remote Similarity	0.6627	NPC476268
Remote Similarity	0.6626	NPC52748
Remote Similarity	0.6623	NPC4974
Remote Similarity	0.661	NPC137627
Remote Similarity	0.661	NPC248670
Remote Similarity	0.6606	NPC145113
Remote Similarity	0.6606	NPC329761
Remote Similarity	0.6606	NPC225648
Remote Similarity	0.6605	NPC168113
Remote Similarity	0.6605	NPC269398
Remote Similarity	0.6605	NPC263493

Drug Structure

NPD6078 OpenBabel08211708292D 48 49 0 0 1 0 0 0 0 0999 V2000 -2.7169 2.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6428 0.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8508 1.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2993 -1.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3748 -0.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8110 -2.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5367 -1.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5088 -0.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2409 -0.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6865 -1.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3445 -3.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6428 -3.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6865 -2.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3445 -0.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8508 0.6736 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6428 -0.7660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -4.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8508 -5.0851 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7017 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9848 -1.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8356 -4.9115 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 -1.8508 -6.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1069 -1.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2409 -2.2660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9729 -2.2660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1069 -0.7660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7017 -4.4115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9848 -2.7057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8356 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.9115 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 0.6428 -5.1775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3445 0.7660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9696 -1.5321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1777 -5.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5240 1.4397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 -6.5851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7169 -6.5851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2409 -3.2660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9729 -3.2660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8389 -1.7660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9729 -0.2660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3008 -6.1172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3293 0.5924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6124 -2.2981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1625 -6.0248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7169 -7.5851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 32 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 9 27 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 12 17 1 0 0 0 0 12 29 1 0 0 0 0 14 19 1 0 0 0 0 15 3 1 6 0 0 0 15 22 1 0 0 0 0 15 30 1 0 0 0 0 16 8 1 1 0 0 0 16 20 1 0 0 0 0 16 32 1 0 0 0 0 17 31 2 3 0 0 0 17 33 1 0 0 0 0 18 21 1 0 0 0 0 18 23 1 1 0 0 0 18 31 1 0 0 0 0 19 30 2 3 0 0 0 19 34 1 0 0 0 0 20 29 2 3 0 0 0 20 35 1 0 0 0 0 21 28 2 3 0 0 0 21 36 1 0 0 0 0 22 32 1 0 0 0 0 22 37 2 0 0 0 0 23 38 2 0 0 0 0 23 39 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 33 44 1 0 0 0 0 34 45 1 0 0 0 0 35 46 1 0 0 0 0 36 47 1 0 0 0 0 39 48 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004057
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	121844
ChEBI
CAS Number

Drug Properties

Molecular Weight	546.26
ALogP	-3.255
MLogP	2.45
XLogP	-1.583
HDA	15
HBD	8
Rotatable Bonds	15
TPSA	249.87
RO5 Violation	2