NPASS drugs

Drug Information

Drug ID:	NPD7836
Drug Name:
Molecular Formula:	C33H52N6O7S2
Canonical SMILES:	CC(C[C@@H]([C@@H]([C@@H](N=C([C@@H](N=C([C@@H](NS(=O)(=O)N1CCOCC1)Cc1ccccc1)O)Cc1csc(=N)[nH]1)O)CC1CCCCC1)O)O)C
Standard InCHI:	InChI=1S/C33H52N6O7S2/c1-22(2)17-29(40)30(41)26(18-23-9-5-3-6-10-23)36-31(42)27(20-25-21-47-33(34)35-25)37-32(43)28(19-24-11-7-4-8-12-24)38-48(44,45)39-13-15-46-16-14-39/h4,7-8,11-12,21-23,26-30,38,40-41H,3,5-6,9-10,13-20H2,1-2H3,(H2,34,35)(H,36,42)(H,37,43)/t26-,27-,28-,29-,30+/m0/s1
Standard InCHIKey:	QGJKHQRFJGLJLV-VFFRCKCKSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7836

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	108
0.1-0.2	781
0.2-0.3	3405
0.3-0.4	16028
0.4-0.5	8895
0.5-0.6	1457
0.6-0.7	208
0.7-0.8	8
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	0.7076	NPC63040
Intermediate Similarity	0.7059	NPC22883
Intermediate Similarity	0.7059	NPC210377
Intermediate Similarity	0.7059	NPC5719
Intermediate Similarity	0.7059	NPC217804
Intermediate Similarity	0.7024	NPC1390
Intermediate Similarity	0.7024	NPC62104
Intermediate Similarity	0.7018	NPC15068
Remote Similarity	0.6941	NPC73655
Remote Similarity	0.6882	NPC471527
Remote Similarity	0.679	NPC168861
Remote Similarity	0.6768	NPC314114
Remote Similarity	0.669	NPC194390
Remote Similarity	0.669	NPC224610
Remote Similarity	0.669	NPC113326
Remote Similarity	0.669	NPC88267
Remote Similarity	0.6667	NPC472103
Remote Similarity	0.6624	NPC40488
Remote Similarity	0.6623	NPC314992
Remote Similarity	0.6623	NPC35996
Remote Similarity	0.6609	NPC471053
Remote Similarity	0.6609	NPC471052
Remote Similarity	0.6609	NPC471051
Remote Similarity	0.6607	NPC7817
Remote Similarity	0.6607	NPC475168
Remote Similarity	0.6603	NPC477937
Remote Similarity	0.66	NPC2265
Remote Similarity	0.6587	NPC105717
Remote Similarity	0.6568	NPC300443
Remote Similarity	0.6543	NPC478140
Remote Similarity	0.6536	NPC477061
Remote Similarity	0.6536	NPC45777
Remote Similarity	0.6532	NPC24617
Remote Similarity	0.6529	NPC473341
Remote Similarity	0.6529	NPC286551
Remote Similarity	0.6513	NPC237420
Remote Similarity	0.6494	NPC114806
Remote Similarity	0.6491	NPC470902
Remote Similarity	0.6463	NPC239762
Remote Similarity	0.6463	NPC163392
Remote Similarity	0.6436	NPC60516
Remote Similarity	0.6433	NPC122590
Remote Similarity	0.6424	NPC101139
Remote Similarity	0.6421	NPC302715
Remote Similarity	0.641	NPC46427
Remote Similarity	0.6407	NPC315266
Remote Similarity	0.6405	NPC310467
Remote Similarity	0.6402	NPC132636
Remote Similarity	0.6383	NPC475439
Remote Similarity	0.6383	NPC473501
Remote Similarity	0.6383	NPC102959
Remote Similarity	0.638	NPC314835
Remote Similarity	0.6364	NPC214988
Remote Similarity	0.6359	NPC472999
Remote Similarity	0.6353	NPC2501
Remote Similarity	0.6353	NPC283783
Remote Similarity	0.6346	NPC252878
Remote Similarity	0.6341	NPC127741
Remote Similarity	0.634	NPC169328
Remote Similarity	0.6332	NPC478005
Remote Similarity	0.6319	NPC317725
Remote Similarity	0.6319	NPC317362
Remote Similarity	0.6319	NPC477462
Remote Similarity	0.6319	NPC318930
Remote Similarity	0.6319	NPC326407
Remote Similarity	0.6312	NPC295478
Remote Similarity	0.6312	NPC25565
Remote Similarity	0.6303	NPC477557
Remote Similarity	0.6294	NPC472100
Remote Similarity	0.6289	NPC278097
Remote Similarity	0.6287	NPC161069
Remote Similarity	0.6286	NPC197743
Remote Similarity	0.6286	NPC297145
Remote Similarity	0.6282	NPC71684
Remote Similarity	0.6273	NPC300315
Remote Similarity	0.6263	NPC61332
Remote Similarity	0.6263	NPC240130
Remote Similarity	0.625	NPC52748
Remote Similarity	0.625	NPC319766
Remote Similarity	0.6243	NPC94862
Remote Similarity	0.6242	NPC471264
Remote Similarity	0.6242	NPC471265
Remote Similarity	0.6237	NPC473404
Remote Similarity	0.6234	NPC254088
Remote Similarity	0.6228	NPC269398
Remote Similarity	0.6228	NPC263493
Remote Similarity	0.622	NPC141050
Remote Similarity	0.622	NPC267237
Remote Similarity	0.6218	NPC478015
Remote Similarity	0.6218	NPC477632
Remote Similarity	0.6218	NPC478016
Remote Similarity	0.6218	NPC476990
Remote Similarity	0.6218	NPC477638
Remote Similarity	0.6218	NPC478014
Remote Similarity	0.6216	NPC119652
Remote Similarity	0.6216	NPC97526
Remote Similarity	0.6213	NPC209509
Remote Similarity	0.6199	NPC471821
Remote Similarity	0.6199	NPC471820
Remote Similarity	0.6194	NPC470546
Remote Similarity	0.6193	NPC477156
Remote Similarity	0.6193	NPC324850
Remote Similarity	0.6193	NPC477157
Remote Similarity	0.619	NPC176226
Remote Similarity	0.6188	NPC280022
Remote Similarity	0.6186	NPC329295
Remote Similarity	0.6178	NPC202521
Remote Similarity	0.6169	NPC470544
Remote Similarity	0.6168	NPC476259
Remote Similarity	0.6163	NPC245974
Remote Similarity	0.6159	NPC287401
Remote Similarity	0.6158	NPC469898
Remote Similarity	0.6154	NPC478007
Remote Similarity	0.6154	NPC476978
Remote Similarity	0.6145	NPC472121
Remote Similarity	0.6145	NPC68865
Remote Similarity	0.614	NPC138775
Remote Similarity	0.614	NPC477556
Remote Similarity	0.614	NPC247298
Remote Similarity	0.6133	NPC24777
Remote Similarity	0.6133	NPC292758
Remote Similarity	0.6133	NPC65855
Remote Similarity	0.6131	NPC243162
Remote Similarity	0.6131	NPC168113
Remote Similarity	0.6129	NPC470545
Remote Similarity	0.6127	NPC58674
Remote Similarity	0.6125	NPC477248
Remote Similarity	0.6125	NPC477249
Remote Similarity	0.6125	NPC474479
Remote Similarity	0.6125	NPC47667
Remote Similarity	0.6122	NPC477552
Remote Similarity	0.6122	NPC477550
Remote Similarity	0.6118	NPC322878
Remote Similarity	0.6118	NPC473922
Remote Similarity	0.6118	NPC474584
Remote Similarity	0.6115	NPC190663
Remote Similarity	0.6114	NPC476742
Remote Similarity	0.6111	NPC111428
Remote Similarity	0.6108	NPC50016
Remote Similarity	0.6104	NPC188010
Remote Similarity	0.6102	NPC326349
Remote Similarity	0.6102	NPC323336
Remote Similarity	0.6101	NPC6975
Remote Similarity	0.6098	NPC246079
Remote Similarity	0.6098	NPC325479
Remote Similarity	0.6095	NPC212850
Remote Similarity	0.6095	NPC139326
Remote Similarity	0.6095	NPC197682
Remote Similarity	0.6095	NPC189724
Remote Similarity	0.6095	NPC83289
Remote Similarity	0.6095	NPC478008
Remote Similarity	0.6092	NPC162104
Remote Similarity	0.6087	NPC248670
Remote Similarity	0.6087	NPC273755
Remote Similarity	0.6085	NPC471050
Remote Similarity	0.6085	NPC471048
Remote Similarity	0.6085	NPC471049
Remote Similarity	0.6082	NPC262077
Remote Similarity	0.608	NPC476741
Remote Similarity	0.6078	NPC1986
Remote Similarity	0.6078	NPC474544
Remote Similarity	0.6075	NPC161242
Remote Similarity	0.6071	NPC307357
Remote Similarity	0.6071	NPC46098
Remote Similarity	0.6071	NPC268841
Remote Similarity	0.6061	NPC477551
Remote Similarity	0.6048	NPC175870
Remote Similarity	0.6047	NPC116519
Remote Similarity	0.6047	NPC135121
Remote Similarity	0.6043	NPC269750
Remote Similarity	0.6043	NPC194671
Remote Similarity	0.6042	NPC311242
Remote Similarity	0.6038	NPC160493
Remote Similarity	0.6036	NPC469427
Remote Similarity	0.6036	NPC197921
Remote Similarity	0.6036	NPC469426
Remote Similarity	0.6031	NPC477631
Remote Similarity	0.6025	NPC101719
Remote Similarity	0.6025	NPC474847
Remote Similarity	0.6024	NPC90693
Remote Similarity	0.6024	NPC64897
Remote Similarity	0.6024	NPC228511
Remote Similarity	0.6023	NPC5620
Remote Similarity	0.6023	NPC471680
Remote Similarity	0.6014	NPC150254
Remote Similarity	0.6014	NPC161972
Remote Similarity	0.6014	NPC226778
Remote Similarity	0.6014	NPC304761
Remote Similarity	0.6014	NPC147000
Remote Similarity	0.6014	NPC303045
Remote Similarity	0.6013	NPC326232
Remote Similarity	0.6012	NPC101372
Remote Similarity	0.6012	NPC473322
Remote Similarity	0.6012	NPC92784
Remote Similarity	0.6012	NPC470884
Remote Similarity	0.6012	NPC476133
Remote Similarity	0.6012	NPC89489
Remote Similarity	0.6012	NPC178662
Remote Similarity	0.6012	NPC98424
Remote Similarity	0.6011	NPC24990

Drug Structure

NPD7836 OpenBabel08211712032D 55 58 0 0 1 0 0 0 0 0999 V2000 -6.3898 -2.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3898 -4.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4576 -7.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9322 1.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9661 -6.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4407 -7.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4237 0.8513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9492 1.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4576 -5.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9322 -6.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9322 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4576 0.8513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8513 1.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8513 1.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8513 2.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8513 2.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9153 -3.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9322 -5.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4576 -0.8513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4692 -4.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8983 -3.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4407 -5.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9492 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4915 -4.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9492 -3.4054 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4915 -2.5540 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4746 -0.8513 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4237 -2.5540 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4407 -2.5540 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4746 -2.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9831 -1.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8222 -5.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7195 -6.7903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0917 -5.1548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9661 -3.4054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9831 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9153 -1.7027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9492 -1.7027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9661 -1.7027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4746 -2.5540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9831 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.9492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6736 -5.3211 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 -1.5148 -7.3681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8699 -5.3592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4746 0.8513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8983 -1.7027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4407 -0.8513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4746 -0.8513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4576 -2.5540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 23 1 0 0 0 0 10 23 1 0 0 0 0 11 24 2 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 15 46 1 0 0 0 0 16 46 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 25 2 0 0 0 0 21 47 1 0 0 0 0 25 35 1 0 0 0 0 26 18 1 1 0 0 0 26 30 1 0 0 0 0 26 36 1 0 0 0 0 27 20 1 1 0 0 0 27 31 1 0 0 0 0 27 37 1 0 0 0 0 28 19 1 1 0 0 0 28 32 1 0 0 0 0 28 38 1 0 0 0 0 29 17 1 6 0 0 0 29 30 1 0 0 0 0 29 40 1 0 0 0 0 30 41 1 6 0 0 0 31 36 2 3 0 0 0 31 42 1 0 0 0 0 32 37 2 3 0 0 0 32 43 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 33 47 1 0 0 0 0 34 49 1 0 0 0 0 35 50 1 0 0 0 0 38 48 1 0 0 0 0 38 51 1 0 0 0 0 39 48 1 0 0 0 0 40 52 1 0 0 0 0 41 53 1 0 0 0 0 42 54 1 0 0 0 0 43 55 1 0 0 0 0 44 48 2 0 0 0 0 45 48 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC012404
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9875002
ChEBI
CAS Number

Drug Properties

Molecular Weight	708.33
ALogP	-2.3412
MLogP	3.44
XLogP	6.363
HDA	13
HBD	7
Rotatable Bonds	23
TPSA	233.84
RO5 Violation	4