NPASS drugs

Drug Information

Drug ID:	NPD4810
Drug Name:
Molecular Formula:	C21H34O5S
Canonical SMILES:	COC(=O)CCCCCS[C@H]1C(=O)C[C@H]([C@@H]1/C=C/C(C1CCCCC1)O)O
Standard InCHI:	InChI=1S/C21H34O5S/c1-26-20(25)10-6-3-7-13-27-21-16(18(23)14-19(21)24)11-12-17(22)15-8-4-2-5-9-15/h11-12,15-18,21-23H,2-10,13-14H2,1H3/b12-11+/t16-,17?,18+,21+/m0/s1
Standard InCHIKey:	QNKCYDKEIICCMC-RJOSLXAASA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4810

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	94
0.1-0.2	713
0.2-0.3	3672
0.3-0.4	11128
0.4-0.5	7924
0.5-0.6	6278
0.6-0.7	1067
0.7-0.8	14
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	0.7955	NPC201225
Intermediate Similarity	0.7889	NPC7414
Intermediate Similarity	0.7865	NPC115418
Intermediate Similarity	0.7778	NPC47031
Intermediate Similarity	0.7416	NPC279537
Intermediate Similarity	0.7253	NPC27949
Intermediate Similarity	0.7253	NPC323249
Intermediate Similarity	0.7253	NPC260814
Intermediate Similarity	0.7253	NPC39547
Intermediate Similarity	0.7204	NPC88735
Intermediate Similarity	0.7174	NPC164308
Intermediate Similarity	0.7065	NPC192006
Intermediate Similarity	0.7065	NPC127526
Intermediate Similarity	0.7021	NPC316844
Remote Similarity	0.6957	NPC281296
Remote Similarity	0.6939	NPC86005
Remote Similarity	0.6923	NPC199445
Remote Similarity	0.6907	NPC125290
Remote Similarity	0.6882	NPC121200
Remote Similarity	0.6882	NPC11796
Remote Similarity	0.6882	NPC218817
Remote Similarity	0.6875	NPC69469
Remote Similarity	0.6875	NPC16488
Remote Similarity	0.6837	NPC316426
Remote Similarity	0.6837	NPC315395
Remote Similarity	0.6827	NPC107243
Remote Similarity	0.6804	NPC158756
Remote Similarity	0.6796	NPC54905
Remote Similarity	0.6796	NPC314009
Remote Similarity	0.6783	NPC315974
Remote Similarity	0.6778	NPC126061
Remote Similarity	0.6778	NPC67076
Remote Similarity	0.6778	NPC319163
Remote Similarity	0.6774	NPC7563
Remote Similarity	0.6774	NPC116177
Remote Similarity	0.6774	NPC320630
Remote Similarity	0.6771	NPC474252
Remote Similarity	0.6768	NPC477959
Remote Similarity	0.6768	NPC316629
Remote Similarity	0.6735	NPC261380
Remote Similarity	0.6735	NPC470755
Remote Similarity	0.6705	NPC26500
Remote Similarity	0.6705	NPC99619
Remote Similarity	0.6703	NPC474543
Remote Similarity	0.6703	NPC238425
Remote Similarity	0.6703	NPC472018
Remote Similarity	0.6702	NPC108816
Remote Similarity	0.6702	NPC267231
Remote Similarity	0.6702	NPC93763
Remote Similarity	0.6701	NPC477786
Remote Similarity	0.6701	NPC477785
Remote Similarity	0.6701	NPC477784
Remote Similarity	0.6699	NPC53685
Remote Similarity	0.6667	NPC57416
Remote Similarity	0.6667	NPC318766
Remote Similarity	0.6667	NPC472017
Remote Similarity	0.6667	NPC475894
Remote Similarity	0.6667	NPC470241
Remote Similarity	0.6667	NPC469910
Remote Similarity	0.6667	NPC474447
Remote Similarity	0.6667	NPC4299
Remote Similarity	0.6667	NPC202394
Remote Similarity	0.6667	NPC474980
Remote Similarity	0.6667	NPC42526
Remote Similarity	0.6667	NPC469514
Remote Similarity	0.6667	NPC261721
Remote Similarity	0.6667	NPC476982
Remote Similarity	0.6636	NPC91034
Remote Similarity	0.6633	NPC295799
Remote Similarity	0.6633	NPC141193
Remote Similarity	0.6633	NPC96259
Remote Similarity	0.6632	NPC475210
Remote Similarity	0.663	NPC227396
Remote Similarity	0.663	NPC474551
Remote Similarity	0.6602	NPC469692
Remote Similarity	0.6602	NPC469645
Remote Similarity	0.66	NPC471738
Remote Similarity	0.66	NPC72513
Remote Similarity	0.66	NPC128644
Remote Similarity	0.66	NPC179659
Remote Similarity	0.6598	NPC85772
Remote Similarity	0.6596	NPC471061
Remote Similarity	0.6569	NPC145666
Remote Similarity	0.6569	NPC475879
Remote Similarity	0.6569	NPC313670
Remote Similarity	0.6569	NPC71533
Remote Similarity	0.6569	NPC106510
Remote Similarity	0.6569	NPC232202
Remote Similarity	0.6566	NPC165162
Remote Similarity	0.6566	NPC329738
Remote Similarity	0.6566	NPC28887
Remote Similarity	0.6566	NPC255307
Remote Similarity	0.6559	NPC60718
Remote Similarity	0.6559	NPC260396
Remote Similarity	0.6556	NPC101622
Remote Similarity	0.6556	NPC470436
Remote Similarity	0.6542	NPC477521
Remote Similarity	0.6542	NPC266955
Remote Similarity	0.6538	NPC121825
Remote Similarity	0.6535	NPC476805
Remote Similarity	0.6535	NPC475819
Remote Similarity	0.6535	NPC476803
Remote Similarity	0.6531	NPC473390
Remote Similarity	0.6531	NPC169575
Remote Similarity	0.6531	NPC40746
Remote Similarity	0.6531	NPC131669
Remote Similarity	0.6526	NPC196653
Remote Similarity	0.6526	NPC478122
Remote Similarity	0.6526	NPC471465
Remote Similarity	0.6526	NPC231739
Remote Similarity	0.6522	NPC470435
Remote Similarity	0.6522	NPC167145
Remote Similarity	0.6522	NPC477085
Remote Similarity	0.6514	NPC475050
Remote Similarity	0.6514	NPC236390
Remote Similarity	0.6512	NPC201939
Remote Similarity	0.6509	NPC53844
Remote Similarity	0.6505	NPC300312
Remote Similarity	0.6505	NPC261607
Remote Similarity	0.6505	NPC142838
Remote Similarity	0.6505	NPC154101
Remote Similarity	0.6505	NPC111114
Remote Similarity	0.65	NPC475753
Remote Similarity	0.65	NPC469483
Remote Similarity	0.65	NPC476104
Remote Similarity	0.65	NPC116575
Remote Similarity	0.65	NPC475461
Remote Similarity	0.65	NPC198761
Remote Similarity	0.65	NPC322159
Remote Similarity	0.65	NPC278283
Remote Similarity	0.65	NPC305475
Remote Similarity	0.6495	NPC191711
Remote Similarity	0.6495	NPC112868
Remote Similarity	0.6495	NPC52861
Remote Similarity	0.6495	NPC24417
Remote Similarity	0.6489	NPC110461
Remote Similarity	0.6489	NPC61863
Remote Similarity	0.6489	NPC12740
Remote Similarity	0.6486	NPC473284
Remote Similarity	0.6484	NPC69462
Remote Similarity	0.6481	NPC282524
Remote Similarity	0.6481	NPC476240
Remote Similarity	0.6481	NPC115899
Remote Similarity	0.6481	NPC476223
Remote Similarity	0.6481	NPC224720
Remote Similarity	0.6477	NPC245947
Remote Similarity	0.6477	NPC255863
Remote Similarity	0.6477	NPC136164
Remote Similarity	0.6476	NPC476488
Remote Similarity	0.6476	NPC472469
Remote Similarity	0.6476	NPC263347
Remote Similarity	0.6476	NPC476487
Remote Similarity	0.6476	NPC469599
Remote Similarity	0.6476	NPC209355
Remote Similarity	0.6471	NPC51358
Remote Similarity	0.6471	NPC472970
Remote Similarity	0.6471	NPC307092
Remote Similarity	0.6471	NPC472971
Remote Similarity	0.6465	NPC191476
Remote Similarity	0.6465	NPC219966
Remote Similarity	0.6465	NPC165064
Remote Similarity	0.6465	NPC31086
Remote Similarity	0.6465	NPC476804
Remote Similarity	0.6465	NPC114979
Remote Similarity	0.6458	NPC321728
Remote Similarity	0.6458	NPC113363
Remote Similarity	0.6458	NPC308545
Remote Similarity	0.6458	NPC82488
Remote Similarity	0.6458	NPC89128
Remote Similarity	0.6455	NPC309190
Remote Similarity	0.6452	NPC330016
Remote Similarity	0.6452	NPC140287
Remote Similarity	0.6449	NPC166745
Remote Similarity	0.6449	NPC235464
Remote Similarity	0.6449	NPC316598
Remote Similarity	0.6449	NPC197386
Remote Similarity	0.6449	NPC141191
Remote Similarity	0.6442	NPC475302
Remote Similarity	0.6442	NPC243866
Remote Similarity	0.6436	NPC237540
Remote Similarity	0.6436	NPC472007
Remote Similarity	0.6436	NPC96496
Remote Similarity	0.6429	NPC89555
Remote Similarity	0.6429	NPC475690
Remote Similarity	0.6429	NPC229825
Remote Similarity	0.6429	NPC220155
Remote Similarity	0.6429	NPC26624
Remote Similarity	0.6422	NPC195290
Remote Similarity	0.6422	NPC204450
Remote Similarity	0.6422	NPC136289
Remote Similarity	0.6421	NPC474278
Remote Similarity	0.6421	NPC107668
Remote Similarity	0.6415	NPC250757
Remote Similarity	0.6415	NPC165332
Remote Similarity	0.6415	NPC184065
Remote Similarity	0.6415	NPC195645
Remote Similarity	0.6415	NPC471153
Remote Similarity	0.6415	NPC29152
Remote Similarity	0.6415	NPC180722
Remote Similarity	0.6415	NPC301534

Drug Structure

NPD4810 OpenBabel08211705272D 29 30 0 0 1 0 0 0 0 0999 V2000 0.6546 -5.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2294 -2.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9726 -2.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4373 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7647 -3.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6942 -0.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 0.9945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8366 2.9945 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8090 1.4013 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8136 -3.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8366 3.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 2.3794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3849 -1.1215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -3.2946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6057 -4.9418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -0.6691 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 4.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2738 3.0485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 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 13 1 0 0 0 0 8 15 1 0 0 0 0 9 15 1 0 0 0 0 10 20 1 0 0 0 0 11 12 2 0 0 0 0 12 17 1 0 0 0 0 13 27 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 16 11 1 6 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 1 0 0 0 19 21 1 0 0 0 0 19 24 2 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 27 1 1 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000746
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6439633
ChEBI
CAS Number

Drug Properties

Molecular Weight	398.21
ALogP	-2.1205
MLogP	3.11
XLogP	2.848
HDA	5
HBD	2
Rotatable Bonds	14
TPSA	109.13
RO5 Violation	1