NPASS drugs

Drug Information

Drug ID:	NPD6766
Drug Name:
Molecular Formula:	C27H29F5O4S
Canonical SMILES:	O=C1CCC2=C3[C@H](C[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@@]4(O)C(C(F)(F)F)(F)F)C)c1ccc(cc1)S(=O)(=O)C
Standard InCHI:	InChI=1S/C27H29F5O4S/c1-24-14-21(15-3-7-18(8-4-15)37(2,35)36)23-19-10-6-17(33)13-16(19)5-9-20(23)22(24)11-12-25(24,34)26(28,29)27(30,31)32/h3-4,7-8,13,20-22,34H,5-6,9-12,14H2,1-2H3/t20-,21+,22-,24-,25-/m0/s1
Standard InCHIKey:	JUFWQQVHQFDUOD-ANRPBIDPSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6766

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	200
0.1-0.2	1221
0.2-0.3	2120
0.3-0.4	7263
0.4-0.5	16174
0.5-0.6	3669
0.6-0.7	239
0.7-0.8	4
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	0.7007	NPC472697
Intermediate Similarity	0.7007	NPC472698
Intermediate Similarity	0.7	NPC244933
Intermediate Similarity	0.7	NPC85560
Remote Similarity	0.694	NPC470253
Remote Similarity	0.6923	NPC470648
Remote Similarity	0.6912	NPC9274
Remote Similarity	0.6875	NPC472678
Remote Similarity	0.6875	NPC264728
Remote Similarity	0.6866	NPC218855
Remote Similarity	0.6853	NPC478107
Remote Similarity	0.6853	NPC470649
Remote Similarity	0.6769	NPC247976
Remote Similarity	0.6765	NPC294458
Remote Similarity	0.6765	NPC130591
Remote Similarity	0.6765	NPC234637
Remote Similarity	0.6744	NPC225079
Remote Similarity	0.6742	NPC100767
Remote Similarity	0.6719	NPC120393
Remote Similarity	0.6693	NPC469893
Remote Similarity	0.6691	NPC287055
Remote Similarity	0.6691	NPC206414
Remote Similarity	0.6691	NPC306977
Remote Similarity	0.6691	NPC242957
Remote Similarity	0.6691	NPC471481
Remote Similarity	0.6667	NPC471186
Remote Similarity	0.6667	NPC265513
Remote Similarity	0.6641	NPC469892
Remote Similarity	0.6641	NPC469891
Remote Similarity	0.6641	NPC469890
Remote Similarity	0.6619	NPC469843
Remote Similarity	0.6615	NPC136810
Remote Similarity	0.6615	NPC133809
Remote Similarity	0.6615	NPC128248
Remote Similarity	0.6591	NPC329282
Remote Similarity	0.6569	NPC143768
Remote Similarity	0.6569	NPC93287
Remote Similarity	0.6567	NPC112903
Remote Similarity	0.6554	NPC49272
Remote Similarity	0.6549	NPC470585
Remote Similarity	0.6547	NPC260886
Remote Similarity	0.6538	NPC54647
Remote Similarity	0.6496	NPC292834
Remote Similarity	0.6493	NPC472699
Remote Similarity	0.6493	NPC472700
Remote Similarity	0.6493	NPC37914
Remote Similarity	0.6493	NPC83409
Remote Similarity	0.6493	NPC185763
Remote Similarity	0.6475	NPC274839
Remote Similarity	0.6475	NPC215419
Remote Similarity	0.6463	NPC474106
Remote Similarity	0.6454	NPC323440
Remote Similarity	0.6454	NPC268930
Remote Similarity	0.6454	NPC80605
Remote Similarity	0.6454	NPC222968
Remote Similarity	0.6449	NPC477475
Remote Similarity	0.6449	NPC477476
Remote Similarity	0.6444	NPC472695
Remote Similarity	0.6444	NPC472683
Remote Similarity	0.6444	NPC472701
Remote Similarity	0.6444	NPC472696
Remote Similarity	0.6434	NPC472680
Remote Similarity	0.6434	NPC472679
Remote Similarity	0.6423	NPC95126
Remote Similarity	0.6423	NPC475002
Remote Similarity	0.6403	NPC471721
Remote Similarity	0.6395	NPC294050
Remote Similarity	0.6395	NPC328997
Remote Similarity	0.6389	NPC476234
Remote Similarity	0.6389	NPC21216
Remote Similarity	0.6385	NPC239185
Remote Similarity	0.6382	NPC203486
Remote Similarity	0.6377	NPC471188
Remote Similarity	0.6377	NPC471189
Remote Similarity	0.637	NPC142326
Remote Similarity	0.637	NPC472681
Remote Similarity	0.637	NPC94751
Remote Similarity	0.6364	NPC202015
Remote Similarity	0.6364	NPC476993
Remote Similarity	0.6357	NPC93181
Remote Similarity	0.6351	NPC146239
Remote Similarity	0.6345	NPC18785
Remote Similarity	0.6345	NPC269923
Remote Similarity	0.6345	NPC167323
Remote Similarity	0.6338	NPC61651
Remote Similarity	0.6336	NPC75724
Remote Similarity	0.6336	NPC134882
Remote Similarity	0.6333	NPC475138
Remote Similarity	0.6324	NPC470007
Remote Similarity	0.6319	NPC190501
Remote Similarity	0.6319	NPC318552
Remote Similarity	0.6309	NPC316553
Remote Similarity	0.6304	NPC474057
Remote Similarity	0.6294	NPC318173
Remote Similarity	0.6291	NPC72915
Remote Similarity	0.6288	NPC7435
Remote Similarity	0.6288	NPC221825
Remote Similarity	0.6279	NPC34243
Remote Similarity	0.6276	NPC472981
Remote Similarity	0.627	NPC477693
Remote Similarity	0.627	NPC477704
Remote Similarity	0.6269	NPC472691
Remote Similarity	0.6269	NPC475939
Remote Similarity	0.6269	NPC471829
Remote Similarity	0.6269	NPC329556
Remote Similarity	0.6269	NPC474866
Remote Similarity	0.6268	NPC212891
Remote Similarity	0.626	NPC226041
Remote Similarity	0.626	NPC133135
Remote Similarity	0.626	NPC265220
Remote Similarity	0.626	NPC251579
Remote Similarity	0.6259	NPC186128
Remote Similarity	0.6259	NPC280789
Remote Similarity	0.6259	NPC328107
Remote Similarity	0.6259	NPC85511
Remote Similarity	0.6259	NPC325740
Remote Similarity	0.625	NPC31296
Remote Similarity	0.625	NPC476645
Remote Similarity	0.625	NPC473974
Remote Similarity	0.625	NPC79933
Remote Similarity	0.625	NPC86987
Remote Similarity	0.625	NPC258366
Remote Similarity	0.6241	NPC221275
Remote Similarity	0.6241	NPC109514
Remote Similarity	0.6231	NPC260233
Remote Similarity	0.622	NPC298115
Remote Similarity	0.6214	NPC469547
Remote Similarity	0.6212	NPC317280
Remote Similarity	0.6212	NPC145052
Remote Similarity	0.6212	NPC329387
Remote Similarity	0.6209	NPC159811
Remote Similarity	0.6207	NPC476225
Remote Similarity	0.6207	NPC133302
Remote Similarity	0.6203	NPC63737
Remote Similarity	0.6202	NPC59677
Remote Similarity	0.62	NPC478165
Remote Similarity	0.62	NPC478162
Remote Similarity	0.6183	NPC185208
Remote Similarity	0.6183	NPC219573
Remote Similarity	0.6179	NPC193347
Remote Similarity	0.6178	NPC473440
Remote Similarity	0.6176	NPC134120
Remote Similarity	0.6174	NPC477366
Remote Similarity	0.617	NPC326664
Remote Similarity	0.6169	NPC329913
Remote Similarity	0.6169	NPC126516
Remote Similarity	0.6159	NPC475006
Remote Similarity	0.6159	NPC470252
Remote Similarity	0.6149	NPC140118
Remote Similarity	0.6149	NPC477362
Remote Similarity	0.6149	NPC12881
Remote Similarity	0.6148	NPC274443
Remote Similarity	0.6139	NPC471862
Remote Similarity	0.6138	NPC472708
Remote Similarity	0.6133	NPC190849
Remote Similarity	0.6133	NPC171007
Remote Similarity	0.6133	NPC269598
Remote Similarity	0.6133	NPC477357
Remote Similarity	0.6133	NPC477365
Remote Similarity	0.6133	NPC471929
Remote Similarity	0.6133	NPC48992
Remote Similarity	0.6133	NPC471935
Remote Similarity	0.6133	NPC471930
Remote Similarity	0.6124	NPC475059
Remote Similarity	0.6124	NPC475023
Remote Similarity	0.6122	NPC154696
Remote Similarity	0.6111	NPC45794
Remote Similarity	0.6111	NPC243166
Remote Similarity	0.6111	NPC152812
Remote Similarity	0.6104	NPC144257
Remote Similarity	0.6103	NPC56168
Remote Similarity	0.6093	NPC115797
Remote Similarity	0.6093	NPC51448
Remote Similarity	0.6093	NPC262936
Remote Similarity	0.6093	NPC477370
Remote Similarity	0.6093	NPC30491
Remote Similarity	0.609	NPC477596
Remote Similarity	0.609	NPC49994
Remote Similarity	0.6087	NPC249811
Remote Similarity	0.6087	NPC21929
Remote Similarity	0.608	NPC144258
Remote Similarity	0.6078	NPC472692
Remote Similarity	0.6078	NPC472682
Remote Similarity	0.6078	NPC471334
Remote Similarity	0.6077	NPC475057
Remote Similarity	0.6077	NPC153885
Remote Similarity	0.6077	NPC188844
Remote Similarity	0.6077	NPC1682
Remote Similarity	0.6077	NPC323420
Remote Similarity	0.6076	NPC475651
Remote Similarity	0.6074	NPC472937
Remote Similarity	0.6074	NPC472936
Remote Similarity	0.6074	NPC472938
Remote Similarity	0.6074	NPC222390
Remote Similarity	0.6074	NPC244427
Remote Similarity	0.6067	NPC477363
Remote Similarity	0.6067	NPC470765
Remote Similarity	0.6065	NPC4242
Remote Similarity	0.6065	NPC471911
Remote Similarity	0.6065	NPC48929

Drug Structure

NPD6766 OpenBabel08211710072D 38 42 0 0 1 0 0 0 0 0999 V2000 1.6923 4.7782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9590 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8305 2.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8305 2.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4925 5.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 2.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8305 1.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8305 1.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6615 5.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6613 2.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8310 7.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6615 6.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3233 3.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8310 4.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4926 4.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3230 2.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6615 3.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8305 5.2751 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 3.8360 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0006 5.7549 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8305 4.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8311 5.2754 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6621 5.7552 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3227 4.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6187 5.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2345 4.5011 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5223 3.8595 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3309 6.3505 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5304 5.4129 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9770 6.4210 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1736 2.3858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4923 6.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9590 -0.0000 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 2.6916 7.1721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 37 1 0 0 0 0 3 7 1 0 0 0 0 3 15 2 0 0 0 0 4 8 2 0 0 0 0 4 15 1 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 7 18 2 0 0 0 0 8 18 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 25 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 21 1 0 0 0 0 14 24 1 0 0 0 0 16 19 1 0 0 0 0 17 33 2 0 0 0 0 18 37 1 0 0 0 0 19 23 2 0 0 0 0 20 9 1 1 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 15 1 6 0 0 0 21 23 1 0 0 0 0 22 24 1 6 0 0 0 24 25 1 1 0 0 0 25 26 1 0 0 0 0 25 34 1 6 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 34 38 1 0 0 0 0 35 37 2 0 0 0 0 36 37 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013959
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	50915138
ChEBI
CAS Number

Drug Properties

Molecular Weight	544.17
ALogP	1.8202
MLogP	3.33
XLogP	6.139
HDA	4
HBD	1
Rotatable Bonds	12
TPSA	79.82
RO5 Violation	1