NPASS drugs

Drug Information

Drug ID:	NPD7233
Drug Name:	Vorapaxar Sulfate
Molecular Formula:	C29H33FN2O4.H2O4S
Canonical SMILES:	OS(=O)(=O)O.CCOC(=N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]1[C@H]([C@H]2/C=C/c2ccc(cn2)c2cccc(c2)F)[C@H](OC1=O)C)O
Standard InCHI:	InChI=1S/C29H33FN2O4.H2O4S/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18;1-5(2,3)4/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34);(H2,1,2,3,4)/b12-9+;/t17-,20+,23-,24-,25+,26-,27+;/m1./s1
Standard InCHIKey:	NQRYCIGCIAWEIC-CKLVGUEFSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7233

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	169
0.1-0.2	961
0.2-0.3	3000
0.3-0.4	15464
0.4-0.5	7898
0.5-0.6	1872
0.6-0.7	1234
0.7-0.8	290
0.8-0.85	2
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	0.8114	NPC477975
Intermediate Similarity	0.809	NPC477976
Intermediate Similarity	0.7814	NPC213468
Intermediate Similarity	0.7754	NPC235684
Intermediate Similarity	0.7684	NPC472097
Intermediate Similarity	0.7653	NPC476874
Intermediate Similarity	0.765	NPC469938
Intermediate Similarity	0.7619	NPC472323
Intermediate Similarity	0.7592	NPC117244
Intermediate Similarity	0.7592	NPC473763
Intermediate Similarity	0.7553	NPC472119
Intermediate Similarity	0.7551	NPC470279
Intermediate Similarity	0.7541	NPC126492
Intermediate Similarity	0.7539	NPC95783
Intermediate Similarity	0.7538	NPC102008
Intermediate Similarity	0.7513	NPC103230
Intermediate Similarity	0.75	NPC313640
Intermediate Similarity	0.75	NPC475835
Intermediate Similarity	0.7488	NPC318299
Intermediate Similarity	0.7487	NPC471997
Intermediate Similarity	0.7487	NPC300688
Intermediate Similarity	0.7476	NPC281049
Intermediate Similarity	0.7475	NPC193761
Intermediate Similarity	0.7462	NPC195461
Intermediate Similarity	0.7462	NPC79129
Intermediate Similarity	0.7462	NPC249150
Intermediate Similarity	0.7462	NPC313985
Intermediate Similarity	0.7462	NPC49196
Intermediate Similarity	0.7462	NPC81654
Intermediate Similarity	0.7451	NPC317752
Intermediate Similarity	0.7429	NPC477974
Intermediate Similarity	0.7426	NPC478158
Intermediate Similarity	0.7421	NPC79062
Intermediate Similarity	0.7421	NPC472107
Intermediate Similarity	0.7419	NPC267885
Intermediate Similarity	0.7415	NPC478157
Intermediate Similarity	0.7411	NPC160127
Intermediate Similarity	0.7411	NPC50997
Intermediate Similarity	0.7394	NPC15840
Intermediate Similarity	0.7393	NPC473506
Intermediate Similarity	0.7393	NPC472762
Intermediate Similarity	0.738	NPC151939
Intermediate Similarity	0.7366	NPC110500
Intermediate Similarity	0.7366	NPC203468
Intermediate Similarity	0.7366	NPC149155
Intermediate Similarity	0.7363	NPC311276
Intermediate Similarity	0.736	NPC50503
Intermediate Similarity	0.7358	NPC122968
Intermediate Similarity	0.7358	NPC87152
Intermediate Similarity	0.7358	NPC328186
Intermediate Similarity	0.7358	NPC475600
Intermediate Similarity	0.7358	NPC475631
Intermediate Similarity	0.7358	NPC228377
Intermediate Similarity	0.7358	NPC477787
Intermediate Similarity	0.7358	NPC476110
Intermediate Similarity	0.7347	NPC11445
Intermediate Similarity	0.7346	NPC235885
Intermediate Similarity	0.734	NPC248462
Intermediate Similarity	0.734	NPC126709
Intermediate Similarity	0.734	NPC283219
Intermediate Similarity	0.734	NPC248041
Intermediate Similarity	0.7337	NPC201700
Intermediate Similarity	0.7337	NPC300183
Intermediate Similarity	0.7337	NPC78020
Intermediate Similarity	0.7333	NPC477788
Intermediate Similarity	0.7324	NPC470486
Intermediate Similarity	0.7324	NPC471977
Intermediate Similarity	0.7324	NPC471190
Intermediate Similarity	0.7324	NPC475644
Intermediate Similarity	0.7317	NPC475778
Intermediate Similarity	0.7316	NPC472104
Intermediate Similarity	0.7316	NPC143533
Intermediate Similarity	0.7306	NPC321708
Intermediate Similarity	0.7304	NPC234999
Intermediate Similarity	0.73	NPC162730
Intermediate Similarity	0.73	NPC474116
Intermediate Similarity	0.7296	NPC85066
Intermediate Similarity	0.7296	NPC157828
Intermediate Similarity	0.7296	NPC181502
Intermediate Similarity	0.7296	NPC195239
Intermediate Similarity	0.7292	NPC66210
Intermediate Similarity	0.7291	NPC127677
Intermediate Similarity	0.7291	NPC258062
Intermediate Similarity	0.7287	NPC145885
Intermediate Similarity	0.7287	NPC14113
Intermediate Similarity	0.7287	NPC84827
Intermediate Similarity	0.7286	NPC2395
Intermediate Similarity	0.7283	NPC98187
Intermediate Similarity	0.7278	NPC51054
Intermediate Similarity	0.7277	NPC238457
Intermediate Similarity	0.7277	NPC258480
Intermediate Similarity	0.7273	NPC149708
Intermediate Similarity	0.7273	NPC301368
Intermediate Similarity	0.7273	NPC84815
Intermediate Similarity	0.7268	NPC329858
Intermediate Similarity	0.7264	NPC98715
Intermediate Similarity	0.726	NPC162812
Intermediate Similarity	0.7256	NPC316841
Intermediate Similarity	0.7256	NPC475303
Intermediate Similarity	0.7256	NPC292416
Intermediate Similarity	0.7256	NPC475596
Intermediate Similarity	0.7256	NPC473689
Intermediate Similarity	0.7246	NPC4421
Intermediate Similarity	0.7243	NPC70949
Intermediate Similarity	0.7241	NPC225821
Intermediate Similarity	0.7241	NPC46225
Intermediate Similarity	0.7241	NPC323927
Intermediate Similarity	0.7235	NPC327769
Intermediate Similarity	0.7234	NPC203754
Intermediate Similarity	0.7234	NPC24594
Intermediate Similarity	0.7234	NPC472122
Intermediate Similarity	0.7234	NPC150048
Intermediate Similarity	0.7233	NPC292517
Intermediate Similarity	0.7228	NPC289086
Intermediate Similarity	0.7228	NPC327592
Intermediate Similarity	0.7222	NPC319880
Intermediate Similarity	0.7222	NPC320324
Intermediate Similarity	0.7222	NPC30456
Intermediate Similarity	0.7222	NPC244839
Intermediate Similarity	0.7217	NPC76565
Intermediate Similarity	0.7217	NPC57797
Intermediate Similarity	0.7217	NPC250807
Intermediate Similarity	0.7216	NPC175474
Intermediate Similarity	0.7214	NPC328596
Intermediate Similarity	0.7214	NPC328318
Intermediate Similarity	0.7212	NPC477907
Intermediate Similarity	0.7212	NPC204491
Intermediate Similarity	0.7212	NPC203614
Intermediate Similarity	0.7212	NPC42678
Intermediate Similarity	0.7212	NPC477909
Intermediate Similarity	0.7202	NPC315555
Intermediate Similarity	0.7198	NPC54744
Intermediate Similarity	0.7196	NPC157583
Intermediate Similarity	0.7194	NPC47190
Intermediate Similarity	0.7192	NPC18661
Intermediate Similarity	0.7192	NPC317373
Intermediate Similarity	0.7189	NPC237702
Intermediate Similarity	0.7189	NPC160105
Intermediate Similarity	0.7188	NPC207851
Intermediate Similarity	0.7186	NPC477041
Intermediate Similarity	0.7186	NPC477044
Intermediate Similarity	0.7183	NPC475137
Intermediate Similarity	0.7183	NPC475498
Intermediate Similarity	0.7183	NPC473850
Intermediate Similarity	0.7181	NPC139763
Intermediate Similarity	0.7177	NPC6981
Intermediate Similarity	0.7173	NPC71037
Intermediate Similarity	0.7172	NPC245916
Intermediate Similarity	0.7171	NPC271862
Intermediate Similarity	0.717	NPC127026
Intermediate Similarity	0.717	NPC127720
Intermediate Similarity	0.7163	NPC56109
Intermediate Similarity	0.7163	NPC191382
Intermediate Similarity	0.7158	NPC55772
Intermediate Similarity	0.7157	NPC477065
Intermediate Similarity	0.7156	NPC475406
Intermediate Similarity	0.715	NPC477045
Intermediate Similarity	0.715	NPC87856
Intermediate Similarity	0.715	NPC75634
Intermediate Similarity	0.715	NPC151976
Intermediate Similarity	0.7143	NPC62367
Intermediate Similarity	0.7143	NPC6576
Intermediate Similarity	0.7143	NPC294579
Intermediate Similarity	0.7143	NPC473115
Intermediate Similarity	0.7143	NPC75600
Intermediate Similarity	0.7143	NPC473089
Intermediate Similarity	0.7143	NPC129721
Intermediate Similarity	0.7143	NPC144779
Intermediate Similarity	0.7143	NPC469762
Intermediate Similarity	0.7143	NPC158020
Intermediate Similarity	0.7143	NPC212768
Intermediate Similarity	0.7136	NPC266192
Intermediate Similarity	0.7136	NPC471980
Intermediate Similarity	0.7135	NPC19679
Intermediate Similarity	0.7135	NPC469358
Intermediate Similarity	0.7129	NPC30570
Intermediate Similarity	0.7129	NPC132211
Intermediate Similarity	0.7123	NPC38959
Intermediate Similarity	0.7123	NPC477903
Intermediate Similarity	0.7123	NPC327904
Intermediate Similarity	0.7122	NPC470280
Intermediate Similarity	0.712	NPC472105
Intermediate Similarity	0.712	NPC187827
Intermediate Similarity	0.7116	NPC146824
Intermediate Similarity	0.7116	NPC211920
Intermediate Similarity	0.7115	NPC267965
Intermediate Similarity	0.7115	NPC229348
Intermediate Similarity	0.7113	NPC62749
Intermediate Similarity	0.7113	NPC94752
Intermediate Similarity	0.7109	NPC313804
Intermediate Similarity	0.7109	NPC216428
Intermediate Similarity	0.7109	NPC315804
Intermediate Similarity	0.7105	NPC237188
Intermediate Similarity	0.7105	NPC234987
Intermediate Similarity	0.7105	NPC64436
Intermediate Similarity	0.7105	NPC68354
Intermediate Similarity	0.7105	NPC326575
Intermediate Similarity	0.7104	NPC56765
Intermediate Similarity	0.7104	NPC253482
Intermediate Similarity	0.7103	NPC477902

Drug Structure

NPD7233 OpenBabel08211711362D 44 47 0 0 1 0 0 0 0 0999 V2000 11.7583 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5729 -6.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5511 -7.1691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -5.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -4.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1603 -5.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2942 -5.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1603 -7.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2942 -6.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9523 -7.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6215 -8.7213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6244 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9578 -8.0827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1244 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1244 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1244 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1244 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.6244 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2583 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6244 -2.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 3 35 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 18 1 0 0 0 0 6 21 2 0 0 0 0 7 8 2 0 0 0 0 7 19 1 0 0 0 0 8 22 1 0 0 0 0 9 12 2 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 13 18 2 0 0 0 0 13 21 1 0 0 0 0 14 23 1 0 0 0 0 15 20 1 0 0 0 0 16 19 2 0 0 0 0 16 31 1 0 0 0 0 17 2 1 6 0 0 0 17 27 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 20 14 1 1 0 0 0 20 24 1 0 0 0 0 21 30 1 0 0 0 0 22 31 2 0 0 0 0 23 32 1 1 0 0 0 24 11 1 6 0 0 0 24 25 1 0 0 0 0 25 12 1 1 0 0 0 25 27 1 0 0 0 0 26 15 1 1 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 33 2 0 0 0 0 28 36 1 0 0 0 0 29 32 2 3 0 0 0 29 34 1 0 0 0 0 29 35 1 0 0 0 0 34 42 1 0 0 0 0 37 41 1 0 0 0 0 37 43 1 0 0 0 0 38 41 1 0 0 0 0 38 44 1 0 0 0 0 39 41 2 0 0 0 0 40 41 2 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	492.24
ALogP	0.705
MLogP	3.88
XLogP	6.92
HDA	6
HBD	1
Rotatable Bonds	10
TPSA	81.01
RO5 Violation	1