NPASS drugs

Drug Information

Drug ID:	NPD7745
Drug Name:
Molecular Formula:	C32H47N5O6S
Canonical SMILES:	CCOC(=O)N1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C)Cc1cccc(c1)/C=N/NO
Standard InCHI:	InChI=1S/C32H47N5O6S/c1-8-43-32(39)37-14-12-36(13-15-37)31(38)29(17-24-10-9-11-25(16-24)20-33-35-40)34-44(41,42)30-27(22(4)5)18-26(21(2)3)19-28(30)23(6)7/h9-11,16,18-23,29,34-35,40H,8,12-15,17H2,1-7H3/b33-20+/t29-/m0/s1
Standard InCHIKey:	CYCFEEXTLQGJEL-XEOXDSMQSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7745

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	979
0.2-0.3	6072
0.3-0.4	16844
0.4-0.5	6006
0.5-0.6	755
0.6-0.7	126
0.7-0.8	0
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
Remote Similarity	0.6826	NPC286551
Remote Similarity	0.6815	NPC32858
Remote Similarity	0.6815	NPC194857
Remote Similarity	0.6761	NPC473418
Remote Similarity	0.6708	NPC132636
Remote Similarity	0.6624	NPC111428
Remote Similarity	0.6623	NPC470546
Remote Similarity	0.6601	NPC71684
Remote Similarity	0.659	NPC471527
Remote Similarity	0.6587	NPC105717
Remote Similarity	0.6585	NPC161069
Remote Similarity	0.6581	NPC222466
Remote Similarity	0.6556	NPC470545
Remote Similarity	0.6538	NPC101719
Remote Similarity	0.6519	NPC473322
Remote Similarity	0.649	NPC470544
Remote Similarity	0.6447	NPC476440
Remote Similarity	0.6438	NPC255447
Remote Similarity	0.6433	NPC473341
Remote Similarity	0.6433	NPC122590
Remote Similarity	0.6429	NPC138775
Remote Similarity	0.6429	NPC200964
Remote Similarity	0.642	NPC471053
Remote Similarity	0.642	NPC471052
Remote Similarity	0.642	NPC471051
Remote Similarity	0.6407	NPC322878
Remote Similarity	0.6407	NPC209509
Remote Similarity	0.6405	NPC220698
Remote Similarity	0.6375	NPC200589
Remote Similarity	0.6369	NPC262077
Remote Similarity	0.6364	NPC239762
Remote Similarity	0.6364	NPC163392
Remote Similarity	0.6352	NPC89923
Remote Similarity	0.6352	NPC239990
Remote Similarity	0.6352	NPC105114
Remote Similarity	0.6352	NPC152850
Remote Similarity	0.6352	NPC71933
Remote Similarity	0.6347	NPC52748
Remote Similarity	0.6341	NPC127741
Remote Similarity	0.6325	NPC263493
Remote Similarity	0.6325	NPC269398
Remote Similarity	0.6303	NPC92784
Remote Similarity	0.6303	NPC470884
Remote Similarity	0.6303	NPC178662
Remote Similarity	0.6303	NPC98424
Remote Similarity	0.6303	NPC476133
Remote Similarity	0.6289	NPC136453
Remote Similarity	0.6287	NPC139326
Remote Similarity	0.6272	NPC314114
Remote Similarity	0.6265	NPC268841
Remote Similarity	0.6265	NPC46098
Remote Similarity	0.6265	NPC307357
Remote Similarity	0.6257	NPC2501
Remote Similarity	0.625	NPC476978
Remote Similarity	0.6235	NPC157311
Remote Similarity	0.6235	NPC313850
Remote Similarity	0.6225	NPC474584
Remote Similarity	0.6218	NPC302169
Remote Similarity	0.6213	NPC5620
Remote Similarity	0.6203	NPC6975
Remote Similarity	0.6201	NPC5719
Remote Similarity	0.6201	NPC210377
Remote Similarity	0.6201	NPC22883
Remote Similarity	0.6201	NPC217804
Remote Similarity	0.6199	NPC471820
Remote Similarity	0.6199	NPC471821
Remote Similarity	0.6196	NPC44805
Remote Similarity	0.6196	NPC8761
Remote Similarity	0.6188	NPC477937
Remote Similarity	0.6171	NPC469903
Remote Similarity	0.6169	NPC239357
Remote Similarity	0.6167	NPC15068
Remote Similarity	0.6164	NPC22746
Remote Similarity	0.6158	NPC62104
Remote Similarity	0.6158	NPC1390
Remote Similarity	0.6149	NPC45033
Remote Similarity	0.6145	NPC471265
Remote Similarity	0.6145	NPC471264
Remote Similarity	0.614	NPC135121
Remote Similarity	0.6133	NPC63040
Remote Similarity	0.6127	NPC7817
Remote Similarity	0.6127	NPC475168
Remote Similarity	0.6121	NPC141050
Remote Similarity	0.6118	NPC201244
Remote Similarity	0.6118	NPC315266
Remote Similarity	0.6118	NPC477217
Remote Similarity	0.6115	NPC27833
Remote Similarity	0.6104	NPC473573
Remote Similarity	0.6101	NPC35996
Remote Similarity	0.6095	NPC77905
Remote Similarity	0.6095	NPC197682
Remote Similarity	0.6093	NPC319579
Remote Similarity	0.609	NPC310467
Remote Similarity	0.6089	NPC73655
Remote Similarity	0.6087	NPC306804
Remote Similarity	0.6076	NPC202521
Remote Similarity	0.6074	NPC300315
Remote Similarity	0.6069	NPC129666
Remote Similarity	0.6069	NPC283783
Remote Similarity	0.6049	NPC319766
Remote Similarity	0.6048	NPC68865
Remote Similarity	0.6047	NPC225648
Remote Similarity	0.6047	NPC329761
Remote Similarity	0.6043	NPC269750
Remote Similarity	0.6043	NPC194671
Remote Similarity	0.604	NPC473498
Remote Similarity	0.6039	NPC33742
Remote Similarity	0.6037	NPC130309
Remote Similarity	0.6036	NPC168113
Remote Similarity	0.6034	NPC469902
Remote Similarity	0.6034	NPC469243
Remote Similarity	0.6026	NPC169328
Remote Similarity	0.6024	NPC248283
Remote Similarity	0.6024	NPC474473
Remote Similarity	0.6023	NPC470902
Remote Similarity	0.6023	NPC316008
Remote Similarity	0.6023	NPC473002
Remote Similarity	0.6023	NPC313867
Remote Similarity	0.6022	NPC63931
Remote Similarity	0.6022	NPC223207
Remote Similarity	0.6013	NPC476990
Remote Similarity	0.6012	NPC240848
Remote Similarity	0.6011	NPC197743
Remote Similarity	0.6011	NPC297145
Remote Similarity	0.6	NPC176226
Remote Similarity	0.6	NPC46427
Remote Similarity	0.5989	NPC304074
Remote Similarity	0.5989	NPC471771
Remote Similarity	0.5989	NPC290755
Remote Similarity	0.5988	NPC314358
Remote Similarity	0.5978	NPC319320
Remote Similarity	0.5978	NPC287757
Remote Similarity	0.5976	NPC476259
Remote Similarity	0.5974	NPC276949
Remote Similarity	0.5974	NPC35850
Remote Similarity	0.5968	NPC279871
Remote Similarity	0.5968	NPC477462
Remote Similarity	0.5968	NPC317725
Remote Similarity	0.5968	NPC326407
Remote Similarity	0.5965	NPC315283
Remote Similarity	0.5965	NPC314388
Remote Similarity	0.5962	NPC14672
Remote Similarity	0.5962	NPC285926
Remote Similarity	0.5962	NPC315276
Remote Similarity	0.5954	NPC311658
Remote Similarity	0.5952	NPC43755
Remote Similarity	0.5944	NPC469901
Remote Similarity	0.5944	NPC473003
Remote Similarity	0.5944	NPC475544
Remote Similarity	0.5941	NPC469426
Remote Similarity	0.5941	NPC469427
Remote Similarity	0.5939	NPC126458
Remote Similarity	0.5938	NPC252878
Remote Similarity	0.5926	NPC4974
Remote Similarity	0.5926	NPC47667
Remote Similarity	0.5924	NPC469904
Remote Similarity	0.5922	NPC324850
Remote Similarity	0.5918	NPC302715
Remote Similarity	0.5917	NPC89489
Remote Similarity	0.5916	NPC471050
Remote Similarity	0.5916	NPC471048
Remote Similarity	0.5916	NPC471049
Remote Similarity	0.5914	NPC137627
Remote Similarity	0.5914	NPC273755
Remote Similarity	0.5912	NPC190663
Remote Similarity	0.5909	NPC162104
Remote Similarity	0.5904	NPC246079
Remote Similarity	0.5904	NPC257390
Remote Similarity	0.5904	NPC246913
Remote Similarity	0.5901	NPC175726
Remote Similarity	0.5901	NPC474082
Remote Similarity	0.5897	NPC197470
Remote Similarity	0.5892	NPC46009
Remote Similarity	0.5886	NPC254798
Remote Similarity	0.5882	NPC155506
Remote Similarity	0.5882	NPC159767
Remote Similarity	0.5882	NPC318930
Remote Similarity	0.5882	NPC476227
Remote Similarity	0.5882	NPC317362
Remote Similarity	0.5875	NPC314192
Remote Similarity	0.587	NPC294516
Remote Similarity	0.587	NPC107938
Remote Similarity	0.5868	NPC287401
Remote Similarity	0.5867	NPC167336
Remote Similarity	0.5862	NPC145113
Remote Similarity	0.5862	NPC16188
Remote Similarity	0.5854	NPC210950
Remote Similarity	0.5854	NPC199738
Remote Similarity	0.5851	NPC50016
Remote Similarity	0.5847	NPC189116
Remote Similarity	0.5846	NPC240130
Remote Similarity	0.5846	NPC61332
Remote Similarity	0.5839	NPC160493
Remote Similarity	0.5838	NPC471680
Remote Similarity	0.5838	NPC314083
Remote Similarity	0.5833	NPC93343
Remote Similarity	0.5828	NPC327481
Remote Similarity	0.5819	NPC233702
Remote Similarity	0.5819	NPC300443
Remote Similarity	0.5818	NPC469666

Drug Structure

NPD7745 OpenBabel08211712032D 47 49 0 0 1 0 0 0 0 0999 V2000 4.1603 -2.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2843 -0.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2843 0.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4020 2.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9608 1.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4020 -2.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9924 -2.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8321 1.4412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8321 0.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6641 1.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -2.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6641 -3.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3283 -2.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -4.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 0.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6641 -0.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3627 0.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3627 -0.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3283 1.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8039 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9216 1.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9216 -1.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 1.4412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8431 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4020 0.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4020 -0.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8321 -1.4412 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9216 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8321 -2.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1603 -4.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1603 1.4412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9924 1.9216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6641 -2.8824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3283 -3.8431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1603 -5.2843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9924 2.8824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9608 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9924 -3.8431 0.0000 O 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 -0.8321 -1.4412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8244 1.4412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8244 3.3627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 21 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 23 1 0 0 0 0 8 43 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 24 1 0 0 0 0 11 25 2 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 37 1 0 0 0 0 16 24 2 0 0 0 0 16 25 1 0 0 0 0 17 24 1 0 0 0 0 18 26 2 0 0 0 0 18 27 1 0 0 0 0 19 26 1 0 0 0 0 19 28 2 0 0 0 0 20 25 1 0 0 0 0 20 33 2 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 27 30 2 0 0 0 0 28 30 1 0 0 0 0 29 17 1 1 0 0 0 29 31 1 0 0 0 0 29 34 1 0 0 0 0 30 44 1 0 0 0 0 31 36 1 0 0 0 0 31 38 2 0 0 0 0 32 37 1 0 0 0 0 32 39 2 0 0 0 0 32 43 1 0 0 0 0 33 35 1 0 0 0 0 34 44 1 0 0 0 0 34 45 1 0 0 0 0 35 40 1 0 0 0 0 35 46 1 0 0 0 0 40 47 1 0 0 0 0 41 44 2 0 0 0 0 42 44 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002578
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	56843330
ChEBI
CAS Number

Drug Properties

Molecular Weight	629.32
ALogP	-0.5471
MLogP	3.66
XLogP	7.975
HDA	9
HBD	3
Rotatable Bonds	23
TPSA	149.02
RO5 Violation	2