NPASS drugs

Drug Information

Drug ID:	NPD7490
Drug Name:	SQ-33961
Molecular Formula:	C30H40N2O5
Canonical SMILES:	OC(=O)CCc1ccccc1C[C@H]1[C@@H]2CC[C@H]([C@H]1c1occ(n1)C(=NCCCCC1CCCCC1)O)O2
Standard InCHI:	InChI=1S/C30H40N2O5/c33-27(34)16-13-21-11-4-5-12-22(21)18-23-25-14-15-26(37-25)28(23)30-32-24(19-36-30)29(35)31-17-7-6-10-20-8-2-1-3-9-20/h4-5,11-12,19-20,23,25-26,28H,1-3,6-10,13-18H2,(H,31,35)(H,33,34)/t23-,25-,26+,28-/m0/s1
Standard InCHIKey:	MWTFNTGEEFCRGV-ZEIIVYBKSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7490

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	213
0.1-0.2	993
0.2-0.3	3223
0.3-0.4	9475
0.4-0.5	13011
0.5-0.6	3774
0.6-0.7	193
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	0.7644	NPC49195
Intermediate Similarity	0.7175	NPC477587
Intermediate Similarity	0.7175	NPC477589
Intermediate Similarity	0.7111	NPC477585
Intermediate Similarity	0.7111	NPC477590
Intermediate Similarity	0.7111	NPC477586
Intermediate Similarity	0.7111	NPC477588
Intermediate Similarity	0.7068	NPC30527
Remote Similarity	0.6984	NPC211555
Remote Similarity	0.6963	NPC12660
Remote Similarity	0.6931	NPC186452
Remote Similarity	0.6927	NPC54983
Remote Similarity	0.6727	NPC313804
Remote Similarity	0.6727	NPC315804
Remote Similarity	0.6682	NPC314633
Remote Similarity	0.6682	NPC309919
Remote Similarity	0.6635	NPC476829
Remote Similarity	0.655	NPC475455
Remote Similarity	0.6538	NPC165538
Remote Similarity	0.6522	NPC122427
Remote Similarity	0.652	NPC325683
Remote Similarity	0.65	NPC477462
Remote Similarity	0.6498	NPC161801
Remote Similarity	0.6476	NPC37924
Remote Similarity	0.6457	NPC196449
Remote Similarity	0.6457	NPC314222
Remote Similarity	0.6455	NPC251036
Remote Similarity	0.6442	NPC329961
Remote Similarity	0.6441	NPC316224
Remote Similarity	0.6432	NPC476830
Remote Similarity	0.6432	NPC295653
Remote Similarity	0.6432	NPC107458
Remote Similarity	0.6432	NPC477219
Remote Similarity	0.6407	NPC477218
Remote Similarity	0.6407	NPC322800
Remote Similarity	0.6407	NPC168135
Remote Similarity	0.6406	NPC277350
Remote Similarity	0.6393	NPC14877
Remote Similarity	0.6393	NPC145178
Remote Similarity	0.6393	NPC475350
Remote Similarity	0.639	NPC314523
Remote Similarity	0.639	NPC58001
Remote Similarity	0.6388	NPC205372
Remote Similarity	0.6388	NPC476831
Remote Similarity	0.6388	NPC476826
Remote Similarity	0.6388	NPC476827
Remote Similarity	0.6376	NPC186351
Remote Similarity	0.6364	NPC299035
Remote Similarity	0.6364	NPC177432
Remote Similarity	0.6326	NPC208297
Remote Similarity	0.6326	NPC224395
Remote Similarity	0.6316	NPC209981
Remote Similarity	0.6311	NPC167763
Remote Similarity	0.6311	NPC470903
Remote Similarity	0.6311	NPC131885
Remote Similarity	0.6311	NPC470112
Remote Similarity	0.631	NPC161069
Remote Similarity	0.6308	NPC102008
Remote Similarity	0.6304	NPC476828
Remote Similarity	0.6301	NPC316403
Remote Similarity	0.628	NPC320394
Remote Similarity	0.6278	NPC229348
Remote Similarity	0.6256	NPC158277
Remote Similarity	0.625	NPC214428
Remote Similarity	0.625	NPC72715
Remote Similarity	0.6244	NPC478158
Remote Similarity	0.6244	NPC475421
Remote Similarity	0.624	NPC470042
Remote Similarity	0.624	NPC471979
Remote Similarity	0.6234	NPC476832
Remote Similarity	0.6233	NPC475778
Remote Similarity	0.6233	NPC38237
Remote Similarity	0.6227	NPC258022
Remote Similarity	0.6216	NPC269367
Remote Similarity	0.6216	NPC234999
Remote Similarity	0.62	NPC254700
Remote Similarity	0.6197	NPC103452
Remote Similarity	0.6197	NPC46313
Remote Similarity	0.6197	NPC199461
Remote Similarity	0.6185	NPC230683
Remote Similarity	0.6185	NPC471978
Remote Similarity	0.6178	NPC16066
Remote Similarity	0.6178	NPC314817
Remote Similarity	0.6178	NPC66191
Remote Similarity	0.6178	NPC138775
Remote Similarity	0.6178	NPC316297
Remote Similarity	0.6176	NPC26108
Remote Similarity	0.617	NPC220852
Remote Similarity	0.6169	NPC473833
Remote Similarity	0.6167	NPC314270
Remote Similarity	0.6164	NPC317572
Remote Similarity	0.6164	NPC140296
Remote Similarity	0.6161	NPC474428
Remote Similarity	0.6158	NPC316008
Remote Similarity	0.6158	NPC313867
Remote Similarity	0.6158	NPC209509
Remote Similarity	0.6157	NPC472284
Remote Similarity	0.6154	NPC14288
Remote Similarity	0.615	NPC472923
Remote Similarity	0.6147	NPC97746
Remote Similarity	0.6134	NPC474183
Remote Similarity	0.6129	NPC472436
Remote Similarity	0.6126	NPC470280
Remote Similarity	0.6126	NPC314358
Remote Similarity	0.6126	NPC262077
Remote Similarity	0.6121	NPC24370
Remote Similarity	0.6121	NPC319232
Remote Similarity	0.6119	NPC476874
Remote Similarity	0.6116	NPC58209
Remote Similarity	0.6111	NPC95240
Remote Similarity	0.6111	NPC322135
Remote Similarity	0.6109	NPC472287
Remote Similarity	0.6109	NPC472286
Remote Similarity	0.6107	NPC10904
Remote Similarity	0.6106	NPC478157
Remote Similarity	0.6105	NPC314388
Remote Similarity	0.6105	NPC476978
Remote Similarity	0.6105	NPC315283
Remote Similarity	0.6103	NPC122590
Remote Similarity	0.6102	NPC101312
Remote Similarity	0.6099	NPC469743
Remote Similarity	0.6098	NPC279871
Remote Similarity	0.6098	NPC95412
Remote Similarity	0.6096	NPC281049
Remote Similarity	0.6095	NPC315542
Remote Similarity	0.6095	NPC299806
Remote Similarity	0.6094	NPC244536
Remote Similarity	0.6094	NPC118559
Remote Similarity	0.6094	NPC34580
Remote Similarity	0.6094	NPC304307
Remote Similarity	0.6094	NPC124920
Remote Similarity	0.6093	NPC306300
Remote Similarity	0.6093	NPC58112
Remote Similarity	0.6093	NPC88938
Remote Similarity	0.6092	NPC184680
Remote Similarity	0.6092	NPC285343
Remote Similarity	0.6089	NPC472098
Remote Similarity	0.6085	NPC263493
Remote Similarity	0.6085	NPC269398
Remote Similarity	0.608	NPC282346
Remote Similarity	0.6074	NPC180668
Remote Similarity	0.6074	NPC471013
Remote Similarity	0.6074	NPC148896
Remote Similarity	0.6073	NPC326930
Remote Similarity	0.6073	NPC54537
Remote Similarity	0.6073	NPC475301
Remote Similarity	0.6068	NPC100547
Remote Similarity	0.6067	NPC470785
Remote Similarity	0.6067	NPC470784
Remote Similarity	0.6067	NPC80150
Remote Similarity	0.6062	NPC240848
Remote Similarity	0.6062	NPC54744
Remote Similarity	0.6059	NPC102593
Remote Similarity	0.6059	NPC321592
Remote Similarity	0.6059	NPC196718
Remote Similarity	0.6059	NPC89987
Remote Similarity	0.6059	NPC54803
Remote Similarity	0.6051	NPC162104
Remote Similarity	0.6049	NPC137627
Remote Similarity	0.6048	NPC13603
Remote Similarity	0.6048	NPC294951
Remote Similarity	0.6047	NPC192306
Remote Similarity	0.6043	NPC223409
Remote Similarity	0.604	NPC185197
Remote Similarity	0.6034	NPC323198
Remote Similarity	0.6034	NPC323752
Remote Similarity	0.6034	NPC284888
Remote Similarity	0.6033	NPC160100
Remote Similarity	0.6033	NPC75179
Remote Similarity	0.6027	NPC249150
Remote Similarity	0.6027	NPC79129
Remote Similarity	0.6027	NPC293347
Remote Similarity	0.6027	NPC81654
Remote Similarity	0.6027	NPC49196
Remote Similarity	0.6027	NPC195461
Remote Similarity	0.6027	NPC313985
Remote Similarity	0.6026	NPC261251
Remote Similarity	0.602	NPC471052
Remote Similarity	0.602	NPC471051
Remote Similarity	0.602	NPC471053
Remote Similarity	0.6019	NPC106235
Remote Similarity	0.6019	NPC239660
Remote Similarity	0.6019	NPC471165
Remote Similarity	0.6016	NPC133609
Remote Similarity	0.601	NPC269750
Remote Similarity	0.601	NPC194671
Remote Similarity	0.601	NPC145113
Remote Similarity	0.6009	NPC74969
Remote Similarity	0.6009	NPC235885
Remote Similarity	0.6009	NPC50503
Remote Similarity	0.6008	NPC85879
Remote Similarity	0.6008	NPC53255
Remote Similarity	0.6008	NPC472435
Remote Similarity	0.6	NPC274640
Remote Similarity	0.6	NPC7817
Remote Similarity	0.6	NPC475168
Remote Similarity	0.6	NPC48323
Remote Similarity	0.6	NPC83241
Remote Similarity	0.6	NPC82472
Remote Similarity	0.6	NPC289029

Drug Structure

NPD7490 OpenBabel08211712022D 39 43 0 0 1 0 0 0 0 0999 V2000 -6.4099 -5.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5438 -6.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4099 -4.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1956 4.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2011 4.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8118 -3.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9458 -2.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6778 -5.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5438 -4.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8118 -4.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6024 3.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6133 3.7191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4213 1.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6925 1.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1047 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4158 1.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0502 -3.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4323 1.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3049 -0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6778 -4.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0146 2.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0201 2.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8390 1.0830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2916 -0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6436 0.9984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6925 -0.3106 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0036 2.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3635 0.4284 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8715 -1.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7982 0.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4702 -2.6380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5965 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5969 3.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9981 2.3874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8528 -1.6335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6436 -0.0016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5859 3.1964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4328 -2.4317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 17 1 0 0 0 0 8 20 1 0 0 0 0 9 20 1 0 0 0 0 10 20 1 0 0 0 0 11 21 2 0 0 0 0 12 22 2 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 16 27 1 0 0 0 0 17 31 1 0 0 0 0 18 22 1 0 0 0 0 19 24 2 0 0 0 0 19 36 1 0 0 0 0 21 22 1 0 0 0 0 23 18 1 1 0 0 0 23 25 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 24 32 1 0 0 0 0 25 14 1 6 0 0 0 25 37 1 0 0 0 0 26 15 1 6 0 0 0 26 28 1 0 0 0 0 26 37 1 0 0 0 0 27 33 2 0 0 0 0 27 34 1 0 0 0 0 28 30 1 1 0 0 0 29 31 2 3 0 0 0 29 35 1 0 0 0 0 30 32 2 0 0 0 0 30 36 1 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005933
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	508.29
ALogP	-2.6921
MLogP	3.99
XLogP	8.522
HDA	6
HBD	2
Rotatable Bonds	14
TPSA	105.15
RO5 Violation	2