NPASS drugs

Drug Information

Drug ID:	NPD7876
Drug Name:	GS-2992
Molecular Formula:	C34H36O6S
Canonical SMILES:	O[C@@H]1[C@@H](O)[C@@H](OCc2ccccc2)[C@H](S(=O)(=O)[C@@H]([C@@H]1OCc1ccccc1)Cc1ccccc1)Cc1ccccc1
Standard InCHI:	InChI=1S/C34H36O6S/c35-31-32(36)34(40-24-28-19-11-4-12-20-28)30(22-26-15-7-2-8-16-26)41(37,38)29(21-25-13-5-1-6-14-25)33(31)39-23-27-17-9-3-10-18-27/h1-20,29-36H,21-24H2/t29-,30-,31-,32-,33+,34+/m1/s1
Standard InCHIKey:	LUOVKNHWLXFGAD-FCJVTMLMSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7876

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	1014
0.2-0.3	2193
0.3-0.4	7606
0.4-0.5	9231
0.5-0.6	9136
0.6-0.7	1488
0.7-0.8	9
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	0.7559	NPC473507
Intermediate Similarity	0.746	NPC265002
Intermediate Similarity	0.7381	NPC234376
Intermediate Similarity	0.7239	NPC174977
Intermediate Similarity	0.7111	NPC255026
Intermediate Similarity	0.7099	NPC301651
Intermediate Similarity	0.7099	NPC473556
Intermediate Similarity	0.705	NPC471064
Intermediate Similarity	0.704	NPC472919
Remote Similarity	0.6984	NPC37115
Remote Similarity	0.6984	NPC475203
Remote Similarity	0.6984	NPC472315
Remote Similarity	0.6984	NPC474376
Remote Similarity	0.6984	NPC472316
Remote Similarity	0.6953	NPC276061
Remote Similarity	0.6953	NPC474148
Remote Similarity	0.6929	NPC277788
Remote Similarity	0.6917	NPC469574
Remote Similarity	0.6905	NPC152384
Remote Similarity	0.6905	NPC37714
Remote Similarity	0.6899	NPC30563
Remote Similarity	0.6875	NPC184269
Remote Similarity	0.685	NPC136962
Remote Similarity	0.6825	NPC280616
Remote Similarity	0.6825	NPC242913
Remote Similarity	0.6825	NPC171831
Remote Similarity	0.6825	NPC148060
Remote Similarity	0.6803	NPC260842
Remote Similarity	0.68	NPC60373
Remote Similarity	0.68	NPC154905
Remote Similarity	0.6794	NPC42911
Remote Similarity	0.6794	NPC290353
Remote Similarity	0.6794	NPC153795
Remote Similarity	0.6781	NPC321285
Remote Similarity	0.6769	NPC264784
Remote Similarity	0.6742	NPC172525
Remote Similarity	0.6735	NPC474390
Remote Similarity	0.6719	NPC92623
Remote Similarity	0.6719	NPC135464
Remote Similarity	0.6718	NPC185840
Remote Similarity	0.6715	NPC229600
Remote Similarity	0.6711	NPC470372
Remote Similarity	0.6692	NPC474272
Remote Similarity	0.6691	NPC474320
Remote Similarity	0.6667	NPC266389
Remote Similarity	0.6667	NPC216605
Remote Similarity	0.6667	NPC122245
Remote Similarity	0.6667	NPC476266
Remote Similarity	0.6667	NPC17837
Remote Similarity	0.6667	NPC99482
Remote Similarity	0.6667	NPC304630
Remote Similarity	0.6641	NPC233396
Remote Similarity	0.6641	NPC154899
Remote Similarity	0.6621	NPC254275
Remote Similarity	0.6618	NPC474214
Remote Similarity	0.6617	NPC120217
Remote Similarity	0.66	NPC100482
Remote Similarity	0.66	NPC277331
Remote Similarity	0.6599	NPC93783
Remote Similarity	0.6596	NPC476033
Remote Similarity	0.6594	NPC160854
Remote Similarity	0.6594	NPC469704
Remote Similarity	0.6594	NPC469703
Remote Similarity	0.6594	NPC201402
Remote Similarity	0.6591	NPC477250
Remote Similarity	0.6573	NPC474178
Remote Similarity	0.6573	NPC245826
Remote Similarity	0.6573	NPC148366
Remote Similarity	0.6573	NPC311293
Remote Similarity	0.6573	NPC252307
Remote Similarity	0.6571	NPC473451
Remote Similarity	0.6571	NPC138798
Remote Similarity	0.6569	NPC163036
Remote Similarity	0.6569	NPC121866
Remote Similarity	0.6565	NPC306045
Remote Similarity	0.6565	NPC265211
Remote Similarity	0.6562	NPC85977
Remote Similarity	0.656	NPC475954
Remote Similarity	0.6558	NPC99183
Remote Similarity	0.6552	NPC73637
Remote Similarity	0.6552	NPC121478
Remote Similarity	0.6549	NPC134431
Remote Similarity	0.6549	NPC156854
Remote Similarity	0.6547	NPC473853
Remote Similarity	0.6547	NPC184651
Remote Similarity	0.6547	NPC470212
Remote Similarity	0.6547	NPC324571
Remote Similarity	0.6547	NPC54872
Remote Similarity	0.6547	NPC469686
Remote Similarity	0.6547	NPC262156
Remote Similarity	0.6547	NPC312675
Remote Similarity	0.6547	NPC113865
Remote Similarity	0.6547	NPC343720
Remote Similarity	0.6536	NPC143120
Remote Similarity	0.6536	NPC274960
Remote Similarity	0.6536	NPC473602
Remote Similarity	0.6536	NPC473909
Remote Similarity	0.6535	NPC40258
Remote Similarity	0.6535	NPC91461
Remote Similarity	0.6535	NPC7686
Remote Similarity	0.6533	NPC106055
Remote Similarity	0.6533	NPC262189
Remote Similarity	0.6533	NPC110699
Remote Similarity	0.6533	NPC22317
Remote Similarity	0.6528	NPC210655
Remote Similarity	0.6519	NPC150670
Remote Similarity	0.6513	NPC475122
Remote Similarity	0.6503	NPC148026
Remote Similarity	0.65	NPC471067
Remote Similarity	0.6496	NPC254233
Remote Similarity	0.6494	NPC241846
Remote Similarity	0.6494	NPC93610
Remote Similarity	0.6484	NPC469527
Remote Similarity	0.6484	NPC234305
Remote Similarity	0.6479	NPC79608
Remote Similarity	0.6475	NPC207613
Remote Similarity	0.6474	NPC470826
Remote Similarity	0.6474	NPC470098
Remote Similarity	0.6474	NPC473266
Remote Similarity	0.6471	NPC184817
Remote Similarity	0.6471	NPC96903
Remote Similarity	0.6471	NPC208994
Remote Similarity	0.6471	NPC238216
Remote Similarity	0.6471	NPC470157
Remote Similarity	0.6471	NPC177940
Remote Similarity	0.6471	NPC171932
Remote Similarity	0.6471	NPC29704
Remote Similarity	0.6471	NPC28440
Remote Similarity	0.6471	NPC473088
Remote Similarity	0.6471	NPC475492
Remote Similarity	0.6471	NPC471104
Remote Similarity	0.6471	NPC472571
Remote Similarity	0.6471	NPC70403
Remote Similarity	0.6471	NPC472572
Remote Similarity	0.6471	NPC472556
Remote Similarity	0.6471	NPC472568
Remote Similarity	0.6471	NPC84684
Remote Similarity	0.6471	NPC476973
Remote Similarity	0.6471	NPC472575
Remote Similarity	0.6471	NPC470159
Remote Similarity	0.6471	NPC185388
Remote Similarity	0.6471	NPC200471
Remote Similarity	0.6471	NPC174982
Remote Similarity	0.6471	NPC469349
Remote Similarity	0.6471	NPC158663
Remote Similarity	0.6471	NPC171525
Remote Similarity	0.6466	NPC257430
Remote Similarity	0.6466	NPC187583
Remote Similarity	0.6466	NPC179002
Remote Similarity	0.6466	NPC308689
Remote Similarity	0.6466	NPC165212
Remote Similarity	0.6466	NPC158282
Remote Similarity	0.6462	NPC477251
Remote Similarity	0.646	NPC46067
Remote Similarity	0.6458	NPC470084
Remote Similarity	0.6458	NPC72529
Remote Similarity	0.6457	NPC213730
Remote Similarity	0.6457	NPC294741
Remote Similarity	0.6454	NPC178449
Remote Similarity	0.6454	NPC280704
Remote Similarity	0.6454	NPC470907
Remote Similarity	0.6454	NPC232454
Remote Similarity	0.6452	NPC301556
Remote Similarity	0.6452	NPC270590
Remote Similarity	0.6452	NPC174251
Remote Similarity	0.6452	NPC153182
Remote Similarity	0.6452	NPC266265
Remote Similarity	0.6452	NPC471101
Remote Similarity	0.6452	NPC92293
Remote Similarity	0.6447	NPC477468
Remote Similarity	0.6444	NPC473137
Remote Similarity	0.6443	NPC77861
Remote Similarity	0.6443	NPC471522
Remote Similarity	0.6441	NPC304538
Remote Similarity	0.6438	NPC103799
Remote Similarity	0.6438	NPC475067
Remote Similarity	0.6434	NPC94179
Remote Similarity	0.6434	NPC323810
Remote Similarity	0.6434	NPC206882
Remote Similarity	0.6434	NPC114096
Remote Similarity	0.6433	NPC477612
Remote Similarity	0.6429	NPC290451
Remote Similarity	0.6429	NPC127389
Remote Similarity	0.6429	NPC262826
Remote Similarity	0.6424	NPC174787
Remote Similarity	0.6424	NPC470616
Remote Similarity	0.6424	NPC266197
Remote Similarity	0.6424	NPC291101
Remote Similarity	0.6424	NPC470617
Remote Similarity	0.6424	NPC213607
Remote Similarity	0.6424	NPC55793
Remote Similarity	0.6424	NPC182509
Remote Similarity	0.6424	NPC471875
Remote Similarity	0.6419	NPC476615
Remote Similarity	0.6419	NPC476616
Remote Similarity	0.6419	NPC476411
Remote Similarity	0.6419	NPC476617
Remote Similarity	0.6414	NPC86030
Remote Similarity	0.6414	NPC184092
Remote Similarity	0.6414	NPC5851

Drug Structure

NPD7876 OpenBabel08211712032D 43 47 0 0 1 0 0 0 0 0999 V2000 -5.4615 1.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3894 -0.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6446 -0.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8725 -2.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7813 0.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1667 2.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3894 0.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5233 -0.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2107 0.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0813 -1.6912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7235 -1.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0907 -3.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8064 0.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1918 2.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5233 1.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6573 -0.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2135 0.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0841 -1.6165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7926 -1.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1598 -2.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5367 1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7913 1.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6530 -0.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0799 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 1.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6573 0.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6502 -0.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0108 -1.7195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8565 1.2658 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0747 0.9972 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7219 -0.5311 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7331 -0.6802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2219 0.3349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2852 -1.3574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4383 -1.6357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2663 2.4914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2775 2.3424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2191 0.2602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9309 -0.3653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9010 1.5605 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8513 -2.2583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1185 -2.3688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 2 7 2 0 0 0 0 2 8 1 0 0 0 0 3 9 2 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 2 0 0 0 0 7 15 1 0 0 0 0 8 16 2 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 11 19 1 0 0 0 0 12 20 2 0 0 0 0 13 25 2 0 0 0 0 14 25 1 0 0 0 0 15 26 2 0 0 0 0 16 26 1 0 0 0 0 17 27 2 0 0 0 0 18 27 1 0 0 0 0 19 28 2 0 0 0 0 20 28 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 39 1 0 0 0 0 24 28 1 0 0 0 0 24 40 1 0 0 0 0 29 21 1 1 0 0 0 29 33 1 0 0 0 0 29 41 1 0 0 0 0 30 22 1 6 0 0 0 30 34 1 0 0 0 0 30 41 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 35 1 1 0 0 0 32 34 1 0 0 0 0 32 36 1 6 0 0 0 33 39 1 1 0 0 0 34 40 1 6 0 0 0 35 42 1 0 0 0 0 36 43 1 0 0 0 0 37 41 2 0 0 0 0 38 41 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003163
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	572.22
ALogP	-1.8084
MLogP	4.43
XLogP	11.469
HDA	6
HBD	2
Rotatable Bonds	12
TPSA	101.44
RO5 Violation	1