NPASS drugs

Drug Information

Drug ID:	NPD6870
Drug Name:	KOS-1803
Molecular Formula:	C27H36F3NO6
Canonical SMILES:	O=C1O[C@@H](C/C=C(C/C=C/[C@@H]([C@@H]([C@H](C(=O)C([C@H](C1)O)(C)C)C)O)C)/C(F)(F)F)/C(=C/c1noc(c1)C)/C
Standard InCHI:	InChI=1S/C27H36F3NO6/c1-15-8-7-9-19(27(28,29)30)10-11-21(16(2)12-20-13-17(3)37-31-20)36-23(33)14-22(32)26(5,6)25(35)18(4)24(15)34/h7-8,10,12-13,15,18,21-22,24,32,34H,9,11,14H2,1-6H3/b8-7+,16-12+,19-10+/t15-,18+,21-,22-,24-/m0/s1
Standard InCHIKey:	DNCHSYUWCVTLJJ-PHNYORQKSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6870

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	178
0.1-0.2	833
0.2-0.3	2760
0.3-0.4	8132
0.4-0.5	15542
0.5-0.6	3406
0.6-0.7	39
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	0.6453	NPC317572
Remote Similarity	0.6425	NPC264400
Remote Similarity	0.6183	NPC211555
Remote Similarity	0.6129	NPC186452
Remote Similarity	0.612	NPC474090
Remote Similarity	0.612	NPC45576
Remote Similarity	0.612	NPC109498
Remote Similarity	0.612	NPC163147
Remote Similarity	0.612	NPC32583
Remote Similarity	0.612	NPC61667
Remote Similarity	0.612	NPC252616
Remote Similarity	0.6108	NPC108804
Remote Similarity	0.6108	NPC476218
Remote Similarity	0.6087	NPC268063
Remote Similarity	0.6087	NPC224609
Remote Similarity	0.6066	NPC472752
Remote Similarity	0.6066	NPC474067
Remote Similarity	0.6066	NPC474094
Remote Similarity	0.6066	NPC475737
Remote Similarity	0.6066	NPC185665
Remote Similarity	0.6059	NPC259791
Remote Similarity	0.6059	NPC476206
Remote Similarity	0.6059	NPC476212
Remote Similarity	0.6059	NPC476129
Remote Similarity	0.6059	NPC476205
Remote Similarity	0.6059	NPC476257
Remote Similarity	0.6059	NPC476256
Remote Similarity	0.6059	NPC476207
Remote Similarity	0.6033	NPC154873
Remote Similarity	0.6011	NPC474102
Remote Similarity	0.6011	NPC475683
Remote Similarity	0.6011	NPC157194
Remote Similarity	0.6011	NPC474079
Remote Similarity	0.6011	NPC474080
Remote Similarity	0.6011	NPC21449
Remote Similarity	0.601	NPC320394
Remote Similarity	0.601	NPC191310
Remote Similarity	0.6	NPC12660
Remote Similarity	0.6	NPC9475
Remote Similarity	0.5989	NPC127775
Remote Similarity	0.5973	NPC475426
Remote Similarity	0.5971	NPC102008
Remote Similarity	0.5969	NPC54983
Remote Similarity	0.5968	NPC114808
Remote Similarity	0.5956	NPC474064
Remote Similarity	0.5956	NPC474103
Remote Similarity	0.5956	NPC474068
Remote Similarity	0.5956	NPC82436
Remote Similarity	0.5921	NPC477587
Remote Similarity	0.5921	NPC477589
Remote Similarity	0.5904	NPC474538
Remote Similarity	0.5888	NPC314834
Remote Similarity	0.5882	NPC212214
Remote Similarity	0.5882	NPC202591
Remote Similarity	0.587	NPC477590
Remote Similarity	0.587	NPC477585
Remote Similarity	0.587	NPC477586
Remote Similarity	0.587	NPC477588
Remote Similarity	0.5851	NPC21126
Remote Similarity	0.5849	NPC314855
Remote Similarity	0.5849	NPC315638
Remote Similarity	0.5849	NPC313345
Remote Similarity	0.5849	NPC313796
Remote Similarity	0.5833	NPC70340
Remote Similarity	0.5833	NPC107571
Remote Similarity	0.5833	NPC35208
Remote Similarity	0.583	NPC475137
Remote Similarity	0.583	NPC473850
Remote Similarity	0.583	NPC475498
Remote Similarity	0.5822	NPC315545
Remote Similarity	0.5822	NPC314297
Remote Similarity	0.582	NPC52587
Remote Similarity	0.5815	NPC469748
Remote Similarity	0.5809	NPC473833
Remote Similarity	0.5792	NPC474069
Remote Similarity	0.5792	NPC194040
Remote Similarity	0.5789	NPC231110
Remote Similarity	0.5785	NPC76565
Remote Similarity	0.5785	NPC250807
Remote Similarity	0.5785	NPC57797
Remote Similarity	0.578	NPC204579
Remote Similarity	0.578	NPC110211
Remote Similarity	0.5775	NPC206724
Remote Similarity	0.5775	NPC472286
Remote Similarity	0.5775	NPC474515
Remote Similarity	0.5775	NPC472287
Remote Similarity	0.5774	NPC326930
Remote Similarity	0.5774	NPC85879
Remote Similarity	0.5774	NPC53255
Remote Similarity	0.5774	NPC475301
Remote Similarity	0.5771	NPC315934
Remote Similarity	0.5771	NPC477392
Remote Similarity	0.576	NPC476467
Remote Similarity	0.576	NPC12344
Remote Similarity	0.5759	NPC233727
Remote Similarity	0.5759	NPC312887
Remote Similarity	0.5758	NPC315406
Remote Similarity	0.5753	NPC193361
Remote Similarity	0.5753	NPC62844
Remote Similarity	0.5753	NPC85702
Remote Similarity	0.5752	NPC475362
Remote Similarity	0.5752	NPC471977
Remote Similarity	0.5752	NPC471190
Remote Similarity	0.5752	NPC470486
Remote Similarity	0.5752	NPC475644
Remote Similarity	0.575	NPC13603
Remote Similarity	0.5743	NPC282103
Remote Similarity	0.5738	NPC323798
Remote Similarity	0.5736	NPC95412
Remote Similarity	0.5735	NPC176371
Remote Similarity	0.5735	NPC155792
Remote Similarity	0.5735	NPC136573
Remote Similarity	0.5733	NPC253482
Remote Similarity	0.5728	NPC314648
Remote Similarity	0.5728	NPC14339
Remote Similarity	0.5722	NPC473268
Remote Similarity	0.5722	NPC322526
Remote Similarity	0.5721	NPC470190
Remote Similarity	0.5714	NPC280714
Remote Similarity	0.5714	NPC107828
Remote Similarity	0.5714	NPC90358
Remote Similarity	0.5714	NPC148374
Remote Similarity	0.5708	NPC475601
Remote Similarity	0.5708	NPC124029
Remote Similarity	0.5708	NPC87152
Remote Similarity	0.5708	NPC228377
Remote Similarity	0.5708	NPC476110
Remote Similarity	0.5708	NPC475631
Remote Similarity	0.5708	NPC122968
Remote Similarity	0.5708	NPC475600
Remote Similarity	0.5708	NPC146824
Remote Similarity	0.5708	NPC477787
Remote Similarity	0.5708	NPC211920
Remote Similarity	0.5708	NPC328186
Remote Similarity	0.5707	NPC471203
Remote Similarity	0.5707	NPC254198
Remote Similarity	0.5702	NPC96801
Remote Similarity	0.5702	NPC150698
Remote Similarity	0.5701	NPC314270
Remote Similarity	0.5699	NPC104924
Remote Similarity	0.5689	NPC477902
Remote Similarity	0.5689	NPC471615
Remote Similarity	0.5688	NPC292517
Remote Similarity	0.5681	NPC134848
Remote Similarity	0.5677	NPC30456
Remote Similarity	0.5676	NPC74360
Remote Similarity	0.567	NPC52059
Remote Similarity	0.567	NPC470069
Remote Similarity	0.5667	NPC473052
Remote Similarity	0.5667	NPC473055
Remote Similarity	0.5667	NPC303217
Remote Similarity	0.5667	NPC112752
Remote Similarity	0.5667	NPC311054
Remote Similarity	0.5667	NPC472284
Remote Similarity	0.5665	NPC132751
Remote Similarity	0.5665	NPC477391
Remote Similarity	0.5664	NPC473506
Remote Similarity	0.566	NPC475648
Remote Similarity	0.5657	NPC122235
Remote Similarity	0.5656	NPC471016
Remote Similarity	0.5656	NPC475408
Remote Similarity	0.5656	NPC471014
Remote Similarity	0.5652	NPC473105
Remote Similarity	0.5652	NPC237702
Remote Similarity	0.5652	NPC282578
Remote Similarity	0.565	NPC469439
Remote Similarity	0.5648	NPC253667
Remote Similarity	0.5648	NPC35510
Remote Similarity	0.5648	NPC63041
Remote Similarity	0.5647	NPC475827
Remote Similarity	0.5647	NPC474223
Remote Similarity	0.5642	NPC470189
Remote Similarity	0.5642	NPC40919
Remote Similarity	0.5641	NPC18986
Remote Similarity	0.5636	NPC264674
Remote Similarity	0.5635	NPC471201
Remote Similarity	0.5635	NPC83241
Remote Similarity	0.5633	NPC292416
Remote Similarity	0.5633	NPC475596
Remote Similarity	0.5633	NPC328928
Remote Similarity	0.5633	NPC475303
Remote Similarity	0.5633	NPC477906
Remote Similarity	0.5633	NPC471978
Remote Similarity	0.5633	NPC473689
Remote Similarity	0.5633	NPC316841
Remote Similarity	0.5631	NPC187494
Remote Similarity	0.5628	NPC170751
Remote Similarity	0.5625	NPC476194
Remote Similarity	0.5622	NPC472550
Remote Similarity	0.5622	NPC313708
Remote Similarity	0.5622	NPC304179
Remote Similarity	0.5622	NPC48042
Remote Similarity	0.5619	NPC474611
Remote Similarity	0.5619	NPC140952
Remote Similarity	0.5616	NPC473493
Remote Similarity	0.5612	NPC101207
Remote Similarity	0.5612	NPC475533
Remote Similarity	0.5611	NPC477910
Remote Similarity	0.5611	NPC42678
Remote Similarity	0.5611	NPC470306

Drug Structure

NPD6870 OpenBabel08211710072D 39 40 0 0 1 0 0 0 0 0999 V2000 9.6778 -2.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9474 1.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4612 1.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2448 0.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2716 3.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0957 2.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2086 -2.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1374 -2.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2086 -2.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5921 -1.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2215 -0.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5873 -0.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2745 2.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8537 -1.4881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2564 0.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2615 0.4306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2899 -2.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2346 0.4965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2744 2.4705 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3456 2.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2484 -0.5693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8909 1.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1932 2.0758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7234 -2.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8209 -3.4032 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8993 -2.4063 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1540 -3.8753 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4823 3.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8010 2.9517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2266 -0.7772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7296 1.9041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6293 1.4152 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 6.7391 4.1178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5356 -1.7282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 5 26 1 0 0 0 0 6 26 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 15 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 19 2 0 0 0 0 11 21 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 1 1 1 0 0 0 15 24 1 0 0 0 0 17 37 1 0 0 0 0 18 4 1 6 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 19 27 1 0 0 0 0 20 31 2 0 0 0 0 21 16 1 1 0 0 0 21 36 1 0 0 0 0 22 26 1 0 0 0 0 22 32 1 6 0 0 0 23 33 2 0 0 0 0 23 36 1 0 0 0 0 24 34 1 1 0 0 0 25 26 1 0 0 0 0 25 35 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 31 37 1 0 0 0 0 32 38 1 0 0 0 0 34 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016732
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	527.25
ALogP	3.565
MLogP	3.33
XLogP	3.313
HDA	5
HBD	2
Rotatable Bonds	14
TPSA	109.86
RO5 Violation	0