NPASS drugs

Drug Information

Drug ID:	NPD7892
Drug Name:
Molecular Formula:	C34H47N9O12S3
Canonical SMILES:	NCc1ccc(cc1)CC1N=C(O)[C@@H]2N(CSC2(C)C)C(=O)[C@H](CC(=N)O)N=C(O)[C@@H](CSSC[C@@H](N=C([C@@H](N=C(CN=C1O)O)CC(=O)O)O)C(=O)O)N=C(O)C
Standard InCHI:	InChI=1S/C34H47N9O12S3/c1-16(44)38-22-13-57-58-14-23(33(54)55)42-29(50)20(10-26(47)48)39-25(46)12-37-28(49)19(8-17-4-6-18(11-35)7-5-17)40-31(52)27-34(2,3)56-15-43(27)32(53)21(9-24(36)45)41-30(22)51/h4-7,19-23,27H,8-15,35H2,1-3H3,(H2,36,45)(H,37,49)(H,38,44)(H,39,46)(H,40,52)(H,41,51)(H,42,50)(H,47,48)(H,54,55)/t19?,20-,21-,22+,23+,27-/m0/s1
Standard InCHIKey:	IHTQUFFCUYSOIH-JUXWROAHSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7892

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	107
0.1-0.2	765
0.2-0.3	4423
0.3-0.4	17404
0.4-0.5	6602
0.5-0.6	1222
0.6-0.7	274
0.7-0.8	90
0.8-0.85	2
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	0.8611	NPC468984
Intermediate Similarity	0.8493	NPC322878
Intermediate Similarity	0.8429	NPC300315
Intermediate Similarity	0.7792	NPC13470
Intermediate Similarity	0.7727	NPC105717
Intermediate Similarity	0.7562	NPC323336
Intermediate Similarity	0.7562	NPC326349
Intermediate Similarity	0.755	NPC89489
Intermediate Similarity	0.7532	NPC286551
Intermediate Similarity	0.7483	NPC471264
Intermediate Similarity	0.7483	NPC471265
Intermediate Similarity	0.7452	NPC2501
Intermediate Similarity	0.7451	NPC263493
Intermediate Similarity	0.7451	NPC269398
Intermediate Similarity	0.7413	NPC200964
Intermediate Similarity	0.74	NPC287401
Intermediate Similarity	0.7397	NPC101719
Intermediate Similarity	0.7394	NPC470546
Intermediate Similarity	0.7386	NPC476259
Intermediate Similarity	0.7383	NPC255447
Intermediate Similarity	0.7379	NPC6975
Intermediate Similarity	0.7376	NPC470544
Intermediate Similarity	0.7361	NPC202521
Intermediate Similarity	0.7355	NPC476978
Intermediate Similarity	0.7351	NPC141050
Intermediate Similarity	0.7346	NPC197743
Intermediate Similarity	0.7346	NPC297145
Intermediate Similarity	0.7337	NPC317362
Intermediate Similarity	0.7337	NPC317725
Intermediate Similarity	0.7337	NPC326407
Intermediate Similarity	0.7337	NPC318930
Intermediate Similarity	0.7329	NPC22746
Intermediate Similarity	0.7329	NPC222466
Intermediate Similarity	0.7324	NPC470545
Intermediate Similarity	0.732	NPC132636
Intermediate Similarity	0.7312	NPC122590
Intermediate Similarity	0.7308	NPC315266
Intermediate Similarity	0.7297	NPC319766
Intermediate Similarity	0.7296	NPC475168
Intermediate Similarity	0.7296	NPC7817
Intermediate Similarity	0.7292	NPC476990
Intermediate Similarity	0.729	NPC176226
Intermediate Similarity	0.729	NPC77905
Intermediate Similarity	0.7289	NPC61004
Intermediate Similarity	0.7267	NPC130309
Intermediate Similarity	0.726	NPC46427
Intermediate Similarity	0.7248	NPC111428
Intermediate Similarity	0.7248	NPC473322
Intermediate Similarity	0.7244	NPC52748
Intermediate Similarity	0.7244	NPC315283
Intermediate Similarity	0.7244	NPC314388
Intermediate Similarity	0.7241	NPC71684
Intermediate Similarity	0.7226	NPC168113
Intermediate Similarity	0.7222	NPC469903
Intermediate Similarity	0.7208	NPC470884
Intermediate Similarity	0.7208	NPC178662
Intermediate Similarity	0.7208	NPC92784
Intermediate Similarity	0.7208	NPC98424
Intermediate Similarity	0.7208	NPC476133
Intermediate Similarity	0.7197	NPC5620
Intermediate Similarity	0.7197	NPC471680
Intermediate Similarity	0.7197	NPC209509
Intermediate Similarity	0.7197	NPC313867
Intermediate Similarity	0.7197	NPC316008
Intermediate Similarity	0.7192	NPC252878
Intermediate Similarity	0.7179	NPC161069
Intermediate Similarity	0.7179	NPC197682
Intermediate Similarity	0.7179	NPC139326
Intermediate Similarity	0.716	NPC470902
Intermediate Similarity	0.7152	NPC314358
Intermediate Similarity	0.7143	NPC300443
Intermediate Similarity	0.7133	NPC239357
Intermediate Similarity	0.7125	NPC283783
Intermediate Similarity	0.7101	NPC315388
Intermediate Similarity	0.7101	NPC473000
Intermediate Similarity	0.7099	NPC56685
Intermediate Similarity	0.7063	NPC471820
Intermediate Similarity	0.7063	NPC471821
Intermediate Similarity	0.7051	NPC163392
Intermediate Similarity	0.7051	NPC239762
Intermediate Similarity	0.7048	NPC469902
Intermediate Similarity	0.7048	NPC469901
Intermediate Similarity	0.7037	NPC162104
Intermediate Similarity	0.703	NPC324850
Intermediate Similarity	0.7029	NPC477637
Intermediate Similarity	0.7021	NPC329011
Intermediate Similarity	0.7019	NPC129666
Intermediate Similarity	0.7006	NPC469426
Intermediate Similarity	0.7006	NPC469427
Intermediate Similarity	0.7	NPC329761
Intermediate Similarity	0.7	NPC138775
Intermediate Similarity	0.7	NPC311658
Intermediate Similarity	0.7	NPC225648
Remote Similarity	0.6994	NPC469900
Remote Similarity	0.6988	NPC469898
Remote Similarity	0.6974	NPC200589
Remote Similarity	0.6972	NPC474584
Remote Similarity	0.6957	NPC240848
Remote Similarity	0.6954	NPC473001
Remote Similarity	0.6944	NPC197470
Remote Similarity	0.6923	NPC276949
Remote Similarity	0.6923	NPC68865
Remote Similarity	0.6923	NPC35850
Remote Similarity	0.6923	NPC127741
Remote Similarity	0.6903	NPC248283
Remote Similarity	0.6897	NPC14672
Remote Similarity	0.6897	NPC315276
Remote Similarity	0.6897	NPC285926
Remote Similarity	0.689	NPC473341
Remote Similarity	0.6886	NPC24617
Remote Similarity	0.6875	NPC33742
Remote Similarity	0.6875	NPC153554
Remote Similarity	0.6849	NPC254088
Remote Similarity	0.6845	NPC471527
Remote Similarity	0.6845	NPC114806
Remote Similarity	0.6839	NPC477462
Remote Similarity	0.6807	NPC244509
Remote Similarity	0.6802	NPC469904
Remote Similarity	0.68	NPC474082
Remote Similarity	0.68	NPC175726
Remote Similarity	0.6793	NPC477632
Remote Similarity	0.6793	NPC477638
Remote Similarity	0.679	NPC145113
Remote Similarity	0.6786	NPC62104
Remote Similarity	0.6786	NPC327481
Remote Similarity	0.6786	NPC1390
Remote Similarity	0.6784	NPC15068
Remote Similarity	0.6774	NPC246079
Remote Similarity	0.6763	NPC475123
Remote Similarity	0.6763	NPC475204
Remote Similarity	0.6758	NPC477636
Remote Similarity	0.6747	NPC473002
Remote Similarity	0.6746	NPC473003
Remote Similarity	0.6744	NPC63040
Remote Similarity	0.6744	NPC328649
Remote Similarity	0.6743	NPC471165
Remote Similarity	0.673	NPC268841
Remote Similarity	0.673	NPC46098
Remote Similarity	0.673	NPC307357
Remote Similarity	0.6728	NPC262077
Remote Similarity	0.6725	NPC210377
Remote Similarity	0.6725	NPC189116
Remote Similarity	0.6725	NPC5719
Remote Similarity	0.6725	NPC22883
Remote Similarity	0.6725	NPC217804
Remote Similarity	0.6711	NPC47667
Remote Similarity	0.6711	NPC302169
Remote Similarity	0.6706	NPC73655
Remote Similarity	0.6706	NPC241794
Remote Similarity	0.6687	NPC135121
Remote Similarity	0.6686	NPC244336
Remote Similarity	0.6685	NPC477631
Remote Similarity	0.6667	NPC477937
Remote Similarity	0.6667	NPC329961
Remote Similarity	0.6648	NPC4910
Remote Similarity	0.6628	NPC63931
Remote Similarity	0.6609	NPC129486
Remote Similarity	0.6607	NPC473580
Remote Similarity	0.6606	NPC254798
Remote Similarity	0.6604	NPC43755
Remote Similarity	0.66	NPC478015
Remote Similarity	0.66	NPC478016
Remote Similarity	0.66	NPC478014
Remote Similarity	0.6597	NPC319579
Remote Similarity	0.6587	NPC5194
Remote Similarity	0.6587	NPC202198
Remote Similarity	0.6587	NPC261934
Remote Similarity	0.6585	NPC83790
Remote Similarity	0.6585	NPC128237
Remote Similarity	0.6585	NPC16188
Remote Similarity	0.6584	NPC476989
Remote Similarity	0.6578	NPC329295
Remote Similarity	0.6578	NPC477639
Remote Similarity	0.6577	NPC310467
Remote Similarity	0.6577	NPC314992
Remote Similarity	0.6576	NPC122427
Remote Similarity	0.6571	NPC164859
Remote Similarity	0.6566	NPC473491
Remote Similarity	0.6564	NPC201244
Remote Similarity	0.6564	NPC477217
Remote Similarity	0.6557	NPC329731
Remote Similarity	0.6554	NPC2265
Remote Similarity	0.655	NPC469243
Remote Similarity	0.6534	NPC328494
Remote Similarity	0.6527	NPC233702
Remote Similarity	0.6524	NPC184933
Remote Similarity	0.6524	NPC59827
Remote Similarity	0.651	NPC169328
Remote Similarity	0.6505	NPC165538
Remote Similarity	0.6497	NPC475532
Remote Similarity	0.6488	NPC262166
Remote Similarity	0.6477	NPC40234
Remote Similarity	0.6477	NPC46009
Remote Similarity	0.6467	NPC237420
Remote Similarity	0.6461	NPC165285
Remote Similarity	0.6461	NPC26108
Remote Similarity	0.6453	NPC475544
Remote Similarity	0.6452	NPC477526
Remote Similarity	0.6449	NPC475439
Remote Similarity	0.6449	NPC473501

Drug Structure

NPD7892 OpenBabel08211712032D 70 72 0 0 1 0 0 0 0 0999 V2000 -0.1478 -2.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7321 0.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9991 1.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8626 3.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0287 1.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7234 2.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8895 1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2936 3.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4175 -2.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7119 5.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5977 1.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1039 4.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2194 -1.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2574 0.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1450 -1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7807 -3.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0153 2.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7369 1.8451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4463 3.2661 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2733 4.3903 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9717 -1.8181 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0910 -1.9888 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2485 1.9384 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8784 -3.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1206 5.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1335 6.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8132 0.4037 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8308 4.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5464 3.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0548 -2.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9564 1.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7826 -1.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2243 2.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7941 0.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4451 1.8684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8936 -3.4700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0303 4.6129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7522 -2.9151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1531 4.8360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8310 2.3579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0394 -2.1399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0263 2.8856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4120 -0.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4419 -4.0112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3242 -4.4037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0623 6.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5721 6.9038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1165 6.1736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5106 4.7515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2130 4.3530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9785 -3.1816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9426 1.3706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4492 -1.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5882 2.9983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8362 1.3080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9991 -0.6641 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5048 -0.8473 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -13.3059 1.3870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4316 2.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4478 -2.5902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5296 -4.1810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7851 -5.2296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8857 6.5553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5380 7.0653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4693 4.5201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1377 4.0101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0888 -3.6072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4435 2.2202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8121 1.4512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 34 1 0 0 0 0 3 34 1 0 0 0 0 4 6 1 0 0 0 0 4 17 2 0 0 0 0 5 7 2 0 0 0 0 5 17 1 0 0 0 0 6 18 2 0 0 0 0 7 18 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 9 24 1 0 0 0 0 10 26 1 0 0 0 0 11 18 1 0 0 0 0 11 35 1 0 0 0 0 12 25 1 0 0 0 0 12 37 1 0 0 0 0 13 22 1 0 0 0 0 13 57 1 0 0 0 0 14 23 1 0 0 0 0 14 58 1 0 0 0 0 15 43 1 0 0 0 0 15 56 1 0 0 0 0 16 38 2 3 0 0 0 16 44 1 0 0 0 0 19 28 1 0 0 0 0 19 40 1 0 0 0 0 20 10 1 1 0 0 0 20 29 1 0 0 0 0 20 39 1 0 0 0 0 21 9 1 1 0 0 0 21 32 1 0 0 0 0 21 41 1 0 0 0 0 22 30 1 0 0 0 0 22 38 1 1 0 0 0 23 33 1 1 0 0 0 23 42 1 0 0 0 0 24 36 2 0 0 0 0 24 45 1 0 0 0 0 25 39 2 3 0 0 0 25 46 1 0 0 0 0 26 47 2 0 0 0 0 26 48 1 0 0 0 0 27 31 1 6 0 0 0 27 34 1 0 0 0 0 27 43 1 0 0 0 0 28 37 2 3 0 0 0 28 49 1 0 0 0 0 29 42 2 3 0 0 0 29 50 1 0 0 0 0 30 41 2 3 0 0 0 30 51 1 0 0 0 0 31 40 2 3 0 0 0 31 52 1 0 0 0 0 32 43 1 0 0 0 0 32 53 2 0 0 0 0 33 54 2 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 44 62 1 0 0 0 0 45 63 1 0 0 0 0 46 64 1 0 0 0 0 48 65 1 0 0 0 0 49 66 1 0 0 0 0 50 67 1 0 0 0 0 51 68 1 0 0 0 0 52 69 1 0 0 0 0 55 70 1 0 0 0 0 57 58 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004285
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	44344173
ChEBI
CAS Number

Drug Properties

Molecular Weight	869.25
ALogP	-1.0318
MLogP	2.56
XLogP	-2.745
HDA	21
HBD	11
Rotatable Bonds	22
TPSA	436.45
RO5 Violation	2