NPASS drugs

Drug Information

Drug ID:	NPD6764
Drug Name:
Molecular Formula:	C27H29F3O6S
Canonical SMILES:	FCSC(=O)[C@@]1(OC(=O)c2ccco2)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1(C2C[C@@H](C2=CC(=O)C=C[C@]12C)F)F
Standard InCHI:	InChI=1S/C27H29F3O6S/c1-14-9-16-17-11-19(29)18-10-15(31)6-7-24(18,2)26(17,30)21(32)12-25(16,3)27(14,23(34)37-13-28)36-22(33)20-5-4-8-35-20/h4-8,10,14,16-17,19,21,32H,9,11-13H2,1-3H3/t14-,16+,17?,19+,21+,24+,25+,26+,27+/m1/s1
Standard InCHIKey:	XTULMSXFIHGYFS-KOMYIWBZSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6764

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	264
0.1-0.2	1176
0.2-0.3	2120
0.3-0.4	4261
0.4-0.5	8408
0.5-0.6	6841
0.6-0.7	7025
0.7-0.8	739
0.8-0.85	56
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	0.8452	NPC472823
Intermediate Similarity	0.8421	NPC475779
Intermediate Similarity	0.8373	NPC246164
Intermediate Similarity	0.8304	NPC283209
Intermediate Similarity	0.8284	NPC304692
Intermediate Similarity	0.8284	NPC194499
Intermediate Similarity	0.8263	NPC121615
Intermediate Similarity	0.8263	NPC294511
Intermediate Similarity	0.8256	NPC261184
Intermediate Similarity	0.8253	NPC228842
Intermediate Similarity	0.8225	NPC104736
Intermediate Similarity	0.8204	NPC272590
Intermediate Similarity	0.8198	NPC285567
Intermediate Similarity	0.8192	NPC167340
Intermediate Similarity	0.8187	NPC287559
Intermediate Similarity	0.8182	NPC471174
Intermediate Similarity	0.8176	NPC195954
Intermediate Similarity	0.8176	NPC88007
Intermediate Similarity	0.8166	NPC92979
Intermediate Similarity	0.8161	NPC478179
Intermediate Similarity	0.8144	NPC212257
Intermediate Similarity	0.814	NPC68848
Intermediate Similarity	0.814	NPC18986
Intermediate Similarity	0.814	NPC197596
Intermediate Similarity	0.8129	NPC473368
Intermediate Similarity	0.8129	NPC84349
Intermediate Similarity	0.8125	NPC285227
Intermediate Similarity	0.8118	NPC41880
Intermediate Similarity	0.8103	NPC121995
Intermediate Similarity	0.8103	NPC478178
Intermediate Similarity	0.8092	NPC475039
Intermediate Similarity	0.8092	NPC224394
Intermediate Similarity	0.8092	NPC663
Intermediate Similarity	0.8092	NPC476035
Intermediate Similarity	0.8092	NPC14499
Intermediate Similarity	0.8084	NPC234494
Intermediate Similarity	0.8072	NPC71821
Intermediate Similarity	0.8072	NPC216755
Intermediate Similarity	0.807	NPC7059
Intermediate Similarity	0.8059	NPC296807
Intermediate Similarity	0.8059	NPC75310
Intermediate Similarity	0.8059	NPC155939
Intermediate Similarity	0.8059	NPC141538
Intermediate Similarity	0.8057	NPC473766
Intermediate Similarity	0.8057	NPC473753
Intermediate Similarity	0.8047	NPC33938
Intermediate Similarity	0.8047	NPC471002
Intermediate Similarity	0.8045	NPC478177
Intermediate Similarity	0.8036	NPC470997
Intermediate Similarity	0.8035	NPC79571
Intermediate Similarity	0.8035	NPC5079
Intermediate Similarity	0.8034	NPC471437
Intermediate Similarity	0.8034	NPC236004
Intermediate Similarity	0.8023	NPC116639
Intermediate Similarity	0.8022	NPC242068
Intermediate Similarity	0.8022	NPC247563
Intermediate Similarity	0.7989	NPC234660
Intermediate Similarity	0.7989	NPC51568
Intermediate Similarity	0.7988	NPC263337
Intermediate Similarity	0.7977	NPC470789
Intermediate Similarity	0.7977	NPC8389
Intermediate Similarity	0.7975	NPC148374
Intermediate Similarity	0.7966	NPC470995
Intermediate Similarity	0.7966	NPC118086
Intermediate Similarity	0.7965	NPC197137
Intermediate Similarity	0.7955	NPC476861
Intermediate Similarity	0.7955	NPC476850
Intermediate Similarity	0.7953	NPC472785
Intermediate Similarity	0.7953	NPC44675
Intermediate Similarity	0.7953	NPC214541
Intermediate Similarity	0.7943	NPC276551
Intermediate Similarity	0.7943	NPC476856
Intermediate Similarity	0.7943	NPC476858
Intermediate Similarity	0.7943	NPC476857
Intermediate Similarity	0.7943	NPC123088
Intermediate Similarity	0.7943	NPC56358
Intermediate Similarity	0.7941	NPC475777
Intermediate Similarity	0.7941	NPC470996
Intermediate Similarity	0.7933	NPC469576
Intermediate Similarity	0.7933	NPC94763
Intermediate Similarity	0.7931	NPC471003
Intermediate Similarity	0.7931	NPC188649
Intermediate Similarity	0.7931	NPC69028
Intermediate Similarity	0.7931	NPC5741
Intermediate Similarity	0.7923	NPC105395
Intermediate Similarity	0.7921	NPC475237
Intermediate Similarity	0.7921	NPC475641
Intermediate Similarity	0.7919	NPC140952
Intermediate Similarity	0.7919	NPC474611
Intermediate Similarity	0.7919	NPC475967
Intermediate Similarity	0.7919	NPC477403
Intermediate Similarity	0.7917	NPC93666
Intermediate Similarity	0.7914	NPC202260
Intermediate Similarity	0.7898	NPC23387
Intermediate Similarity	0.7898	NPC470875
Intermediate Similarity	0.7892	NPC251865
Intermediate Similarity	0.7889	NPC469633
Intermediate Similarity	0.7886	NPC477405
Intermediate Similarity	0.7886	NPC288602
Intermediate Similarity	0.7886	NPC88841
Intermediate Similarity	0.7886	NPC292389
Intermediate Similarity	0.7886	NPC165218
Intermediate Similarity	0.7886	NPC469338
Intermediate Similarity	0.7882	NPC472787
Intermediate Similarity	0.7879	NPC121158
Intermediate Similarity	0.7877	NPC469848
Intermediate Similarity	0.7874	NPC335761
Intermediate Similarity	0.7874	NPC25255
Intermediate Similarity	0.7874	NPC477402
Intermediate Similarity	0.787	NPC471001
Intermediate Similarity	0.787	NPC211625
Intermediate Similarity	0.787	NPC125182
Intermediate Similarity	0.787	NPC472654
Intermediate Similarity	0.787	NPC470998
Intermediate Similarity	0.787	NPC69647
Intermediate Similarity	0.7866	NPC56197
Intermediate Similarity	0.7865	NPC88593
Intermediate Similarity	0.7865	NPC302392
Intermediate Similarity	0.7865	NPC44602
Intermediate Similarity	0.7861	NPC246841
Intermediate Similarity	0.7861	NPC1408
Intermediate Similarity	0.7861	NPC261597
Intermediate Similarity	0.7861	NPC470118
Intermediate Similarity	0.7861	NPC81405
Intermediate Similarity	0.7857	NPC255414
Intermediate Similarity	0.7857	NPC302987
Intermediate Similarity	0.7853	NPC476853
Intermediate Similarity	0.7853	NPC270312
Intermediate Similarity	0.7853	NPC472764
Intermediate Similarity	0.7853	NPC472784
Intermediate Similarity	0.7853	NPC310572
Intermediate Similarity	0.7849	NPC472786
Intermediate Similarity	0.7849	NPC25351
Intermediate Similarity	0.7845	NPC472665
Intermediate Similarity	0.7844	NPC185456
Intermediate Similarity	0.7841	NPC469849
Intermediate Similarity	0.7841	NPC470940
Intermediate Similarity	0.7841	NPC476860
Intermediate Similarity	0.7836	NPC472672
Intermediate Similarity	0.7833	NPC471632
Intermediate Similarity	0.7831	NPC243577
Intermediate Similarity	0.7829	NPC329938
Intermediate Similarity	0.7829	NPC117986
Intermediate Similarity	0.7829	NPC471167
Intermediate Similarity	0.7829	NPC193798
Intermediate Similarity	0.7829	NPC472767
Intermediate Similarity	0.7829	NPC471166
Intermediate Similarity	0.7824	NPC196846
Intermediate Similarity	0.7821	NPC159232
Intermediate Similarity	0.7809	NPC242334
Intermediate Similarity	0.7809	NPC471397
Intermediate Similarity	0.7809	NPC472766
Intermediate Similarity	0.7809	NPC472765
Intermediate Similarity	0.7809	NPC296558
Intermediate Similarity	0.7809	NPC327922
Intermediate Similarity	0.7803	NPC60973
Intermediate Similarity	0.7803	NPC209364
Intermediate Similarity	0.7798	NPC471292
Intermediate Similarity	0.7797	NPC214600
Intermediate Similarity	0.7797	NPC277618
Intermediate Similarity	0.7797	NPC149945
Intermediate Similarity	0.7791	NPC237259
Intermediate Similarity	0.7791	NPC302054
Intermediate Similarity	0.7791	NPC114880
Intermediate Similarity	0.7791	NPC253201
Intermediate Similarity	0.7791	NPC98206
Intermediate Similarity	0.7791	NPC307401
Intermediate Similarity	0.7791	NPC34421
Intermediate Similarity	0.7791	NPC178932
Intermediate Similarity	0.7784	NPC472783
Intermediate Similarity	0.7784	NPC471168
Intermediate Similarity	0.7784	NPC134254
Intermediate Similarity	0.7784	NPC39986
Intermediate Similarity	0.7784	NPC199044
Intermediate Similarity	0.7784	NPC238843
Intermediate Similarity	0.7784	NPC302369
Intermediate Similarity	0.7784	NPC472780
Intermediate Similarity	0.7778	NPC116717
Intermediate Similarity	0.7771	NPC333139
Intermediate Similarity	0.7771	NPC472299
Intermediate Similarity	0.7771	NPC472653
Intermediate Similarity	0.7765	NPC472659
Intermediate Similarity	0.776	NPC470938
Intermediate Similarity	0.7759	NPC472283
Intermediate Similarity	0.7759	NPC475066
Intermediate Similarity	0.7759	NPC187149
Intermediate Similarity	0.7759	NPC214495
Intermediate Similarity	0.7759	NPC470119
Intermediate Similarity	0.7759	NPC36655
Intermediate Similarity	0.7759	NPC286722
Intermediate Similarity	0.7758	NPC67003
Intermediate Similarity	0.7753	NPC472282
Intermediate Similarity	0.7753	NPC476224
Intermediate Similarity	0.7753	NPC472651
Intermediate Similarity	0.7753	NPC472774
Intermediate Similarity	0.7753	NPC472775
Intermediate Similarity	0.7753	NPC173516
Intermediate Similarity	0.7751	NPC224418
Intermediate Similarity	0.7746	NPC469336
Intermediate Similarity	0.7746	NPC471175

Drug Structure

NPD6764 OpenBabel08211710072D 38 42 0 0 1 0 0 0 0 0999 V2000 -1.6469 0.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2373 -0.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8091 0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9543 2.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1014 2.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8550 -1.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0461 -1.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5787 1.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8077 -1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0467 -3.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6193 -2.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6185 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5011 2.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8080 -0.4674 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8552 -2.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8097 -1.4008 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6191 -1.8678 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2378 -2.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4287 -3.2692 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1987 1.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4279 -0.4665 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5048 0.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 0.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2376 -1.8673 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8094 -0.4670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4282 -1.4004 0.0000 C 0 0 2 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 -1.1951 3.0951 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4290 -4.2376 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0920 -0.4392 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6941 -3.2851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2365 0.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6986 -0.2689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8871 1.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1117 1.0743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6171 0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6946 1.5577 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2362 0.9345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 8 2 0 0 0 0 5 20 2 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 24 1 0 0 0 0 8 35 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 10 15 1 0 0 0 0 10 18 2 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 12 21 1 0 0 0 0 12 25 1 0 0 0 0 13 28 1 0 0 0 0 13 37 1 0 0 0 0 14 27 1 1 0 0 0 15 31 2 0 0 0 0 16 17 1 0 0 0 0 16 25 1 6 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 19 29 1 1 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 21 26 1 6 0 0 0 21 32 1 0 0 0 0 22 33 2 0 0 0 0 22 36 1 0 0 0 0 23 34 2 0 0 0 0 23 37 1 0 0 0 0 24 26 1 1 0 0 0 25 27 1 1 0 0 0 26 30 1 1 0 0 0 27 23 1 6 0 0 0 27 36 1 0 0 0 0 32 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000388; DNCL003607
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	71306415; 24847878
ChEBI
CAS Number

Drug Properties

Molecular Weight	538.16
ALogP	1.2723
MLogP	3.33
XLogP	3.859
HDA	5
HBD	1
Rotatable Bonds	13
TPSA	119.11
RO5 Violation	0