NPASS drugs

Drug Information

Drug ID:	NPD7009
Drug Name:	Lonaprisan
Molecular Formula:	C28H29F5O3
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)C(=O)C
Standard InCHI:	InChI=1S/C28H29F5O3/c1-15(34)16-3-5-17(6-4-16)22-14-25(2)23(11-12-26(25,36)27(29,30)28(31,32)33)21-9-7-18-13-19(35)8-10-20(18)24(21)22/h3-6,13,21-23,36H,7-12,14H2,1-2H3/t21-,22+,23-,25-,26-/m0/s1
Standard InCHIKey:	VHZPUDNSVGRVMB-RXDLHWJPSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7009

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	185
0.1-0.2	1112
0.2-0.3	1678
0.3-0.4	5083
0.4-0.5	12121
0.5-0.6	9007
0.6-0.7	1527
0.7-0.8	169
0.8-0.85	8
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	0.8448	NPC470253
Intermediate Similarity	0.8304	NPC247976
Intermediate Similarity	0.8182	NPC472698
Intermediate Similarity	0.8182	NPC472697
Intermediate Similarity	0.812	NPC265513
Intermediate Similarity	0.8087	NPC100767
Intermediate Similarity	0.8051	NPC218855
Intermediate Similarity	0.8031	NPC470648
Intermediate Similarity	0.7983	NPC143768
Intermediate Similarity	0.7983	NPC93287
Intermediate Similarity	0.7969	NPC472678
Intermediate Similarity	0.7917	NPC130591
Intermediate Similarity	0.7917	NPC234637
Intermediate Similarity	0.7869	NPC469843
Intermediate Similarity	0.7863	NPC112903
Intermediate Similarity	0.7857	NPC239185
Intermediate Similarity	0.7851	NPC215419
Intermediate Similarity	0.7851	NPC274839
Intermediate Similarity	0.7833	NPC471481
Intermediate Similarity	0.7807	NPC476993
Intermediate Similarity	0.7788	NPC75724
Intermediate Similarity	0.7788	NPC134882
Intermediate Similarity	0.7778	NPC83409
Intermediate Similarity	0.7778	NPC185763
Intermediate Similarity	0.7778	NPC85560
Intermediate Similarity	0.7778	NPC37914
Intermediate Similarity	0.7778	NPC244933
Intermediate Similarity	0.7769	NPC471721
Intermediate Similarity	0.7759	NPC329282
Intermediate Similarity	0.775	NPC292834
Intermediate Similarity	0.7699	NPC265220
Intermediate Similarity	0.7679	NPC260233
Intermediate Similarity	0.7667	NPC474057
Intermediate Similarity	0.7661	NPC222968
Intermediate Similarity	0.7661	NPC80605
Intermediate Similarity	0.7661	NPC323440
Intermediate Similarity	0.7652	NPC264728
Intermediate Similarity	0.7652	NPC109514
Intermediate Similarity	0.7652	NPC225079
Intermediate Similarity	0.7642	NPC9274
Intermediate Similarity	0.7642	NPC260886
Intermediate Similarity	0.7627	NPC472699
Intermediate Similarity	0.7627	NPC472700
Intermediate Similarity	0.7611	NPC219573
Intermediate Similarity	0.7611	NPC185208
Intermediate Similarity	0.7603	NPC280789
Intermediate Similarity	0.7603	NPC186128
Intermediate Similarity	0.7563	NPC472683
Intermediate Similarity	0.7563	NPC472696
Intermediate Similarity	0.7563	NPC472695
Intermediate Similarity	0.7563	NPC472701
Intermediate Similarity	0.7559	NPC472981
Intermediate Similarity	0.7542	NPC471186
Intermediate Similarity	0.7541	NPC287055
Intermediate Similarity	0.7541	NPC242957
Intermediate Similarity	0.7541	NPC306977
Intermediate Similarity	0.7541	NPC206414
Intermediate Similarity	0.754	NPC202015
Intermediate Similarity	0.7521	NPC329556
Intermediate Similarity	0.752	NPC268930
Intermediate Similarity	0.75	NPC269923
Intermediate Similarity	0.75	NPC153885
Intermediate Similarity	0.75	NPC136810
Intermediate Similarity	0.75	NPC323420
Intermediate Similarity	0.75	NPC59677
Intermediate Similarity	0.75	NPC128248
Intermediate Similarity	0.75	NPC167323
Intermediate Similarity	0.75	NPC133809
Intermediate Similarity	0.7481	NPC474106
Intermediate Similarity	0.748	NPC472680
Intermediate Similarity	0.748	NPC472679
Intermediate Similarity	0.748	NPC326664
Intermediate Similarity	0.7478	NPC49994
Intermediate Similarity	0.7478	NPC120393
Intermediate Similarity	0.746	NPC318173
Intermediate Similarity	0.7456	NPC469893
Intermediate Similarity	0.7434	NPC238219
Intermediate Similarity	0.7424	NPC478162
Intermediate Similarity	0.7424	NPC478165
Intermediate Similarity	0.7422	NPC476234
Intermediate Similarity	0.7419	NPC93181
Intermediate Similarity	0.7417	NPC249811
Intermediate Similarity	0.7411	NPC133461
Intermediate Similarity	0.7405	NPC294050
Intermediate Similarity	0.7405	NPC478107
Intermediate Similarity	0.7405	NPC328997
Intermediate Similarity	0.7405	NPC470649
Intermediate Similarity	0.7402	NPC476645
Intermediate Similarity	0.7395	NPC134120
Intermediate Similarity	0.7395	NPC172483
Intermediate Similarity	0.7391	NPC469890
Intermediate Similarity	0.7391	NPC469892
Intermediate Similarity	0.7391	NPC469891
Intermediate Similarity	0.7388	NPC72915
Intermediate Similarity	0.7385	NPC472681
Intermediate Similarity	0.7385	NPC328107
Intermediate Similarity	0.7385	NPC85511
Intermediate Similarity	0.7381	NPC61651
Intermediate Similarity	0.7373	NPC475939
Intermediate Similarity	0.7373	NPC474866
Intermediate Similarity	0.7373	NPC471829
Intermediate Similarity	0.7373	NPC274443
Intermediate Similarity	0.7373	NPC472691
Intermediate Similarity	0.7355	NPC470252
Intermediate Similarity	0.7353	NPC203486
Intermediate Similarity	0.735	NPC472879
Intermediate Similarity	0.7348	NPC146239
Intermediate Similarity	0.7345	NPC1682
Intermediate Similarity	0.7345	NPC155232
Intermediate Similarity	0.7345	NPC188844
Intermediate Similarity	0.7339	NPC294458
Intermediate Similarity	0.7293	NPC316553
Intermediate Similarity	0.7288	NPC222390
Intermediate Similarity	0.7288	NPC244427
Intermediate Similarity	0.728	NPC476357
Intermediate Similarity	0.728	NPC186933
Intermediate Similarity	0.7266	NPC472708
Intermediate Similarity	0.7257	NPC284475
Intermediate Similarity	0.7252	NPC325740
Intermediate Similarity	0.7236	NPC95126
Intermediate Similarity	0.7236	NPC475002
Intermediate Similarity	0.7209	NPC232958
Intermediate Similarity	0.7209	NPC470585
Intermediate Similarity	0.7209	NPC476225
Intermediate Similarity	0.7209	NPC133302
Intermediate Similarity	0.7207	NPC69057
Intermediate Similarity	0.72	NPC67377
Intermediate Similarity	0.719	NPC94751
Intermediate Similarity	0.719	NPC142326
Intermediate Similarity	0.7177	NPC471189
Intermediate Similarity	0.7177	NPC471188
Intermediate Similarity	0.7177	NPC66208
Intermediate Similarity	0.7168	NPC173413
Intermediate Similarity	0.7164	NPC51448
Intermediate Similarity	0.7164	NPC115797
Intermediate Similarity	0.7143	NPC470765
Intermediate Similarity	0.7143	NPC474095
Intermediate Similarity	0.7143	NPC217111
Intermediate Similarity	0.7143	NPC157778
Intermediate Similarity	0.7131	NPC470007
Intermediate Similarity	0.713	NPC289883
Intermediate Similarity	0.7121	NPC318067
Intermediate Similarity	0.7119	NPC221825
Intermediate Similarity	0.7119	NPC54647
Intermediate Similarity	0.7101	NPC329913
Intermediate Similarity	0.7101	NPC126516
Intermediate Similarity	0.7099	NPC18785
Intermediate Similarity	0.7094	NPC251579
Intermediate Similarity	0.7094	NPC133135
Intermediate Similarity	0.7094	NPC240042
Intermediate Similarity	0.7094	NPC226041
Intermediate Similarity	0.709	NPC48992
Intermediate Similarity	0.709	NPC473220
Intermediate Similarity	0.709	NPC470753
Intermediate Similarity	0.708	NPC298115
Intermediate Similarity	0.708	NPC113307
Intermediate Similarity	0.7077	NPC77000
Intermediate Similarity	0.7077	NPC238861
Intermediate Similarity	0.7069	NPC472880
Intermediate Similarity	0.7063	NPC196673
Intermediate Similarity	0.7059	NPC49272
Intermediate Similarity	0.7054	NPC43945
Intermediate Similarity	0.7037	NPC72667
Intermediate Similarity	0.7034	NPC317280
Intermediate Similarity	0.7034	NPC329387
Intermediate Similarity	0.7029	NPC144257
Intermediate Similarity	0.7018	NPC277277
Intermediate Similarity	0.7018	NPC19256
Intermediate Similarity	0.7008	NPC221275
Intermediate Similarity	0.7007	NPC471334
Intermediate Similarity	0.7007	NPC472682
Intermediate Similarity	0.7007	NPC472692
Intermediate Similarity	0.7	NPC25458
Intermediate Similarity	0.7	NPC204784
Intermediate Similarity	0.7	NPC477596
Intermediate Similarity	0.7	NPC304873
Intermediate Similarity	0.7	NPC320891
Remote Similarity	0.6992	NPC203732
Remote Similarity	0.6992	NPC472704
Remote Similarity	0.6991	NPC477693
Remote Similarity	0.6991	NPC477704
Remote Similarity	0.6991	NPC267262
Remote Similarity	0.6984	NPC477475
Remote Similarity	0.6984	NPC477476
Remote Similarity	0.6983	NPC34243
Remote Similarity	0.6978	NPC48929
Remote Similarity	0.6975	NPC7435
Remote Similarity	0.6967	NPC105899
Remote Similarity	0.6964	NPC243166
Remote Similarity	0.6964	NPC307
Remote Similarity	0.6964	NPC160339
Remote Similarity	0.6963	NPC472706
Remote Similarity	0.6963	NPC254492
Remote Similarity	0.696	NPC137315
Remote Similarity	0.6957	NPC475023
Remote Similarity	0.6957	NPC475059
Remote Similarity	0.6957	NPC86987
Remote Similarity	0.695	NPC193358
Remote Similarity	0.6949	NPC156021
Remote Similarity	0.6947	NPC318552

Drug Structure

NPD7009 OpenBabel08211711352D 37 41 0 0 1 0 0 0 0 0999 V2000 6.6733 -0.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8302 0.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7573 -0.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7573 0.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7993 -0.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7993 0.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4906 -3.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9800 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6604 -2.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1504 -1.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8291 -1.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8291 -0.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1504 -3.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6604 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1943 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2363 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3203 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3208 -2.8753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9800 -2.8753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3208 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6604 -1.9166 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4906 -0.4793 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8302 -1.4373 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4906 -1.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8302 -0.4793 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 -0.0005 1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9372 1.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1999 2.8519 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7109 2.5562 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8480 2.0115 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1366 2.6525 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2328 0.8050 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6733 0.8293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8304 -3.3663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8293 0.4788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7401 0.1829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 25 1 0 0 0 0 3 5 1 0 0 0 0 3 16 2 0 0 0 0 4 6 2 0 0 0 0 4 16 1 0 0 0 0 5 17 2 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 26 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 22 1 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 34 2 0 0 0 0 18 20 1 0 0 0 0 19 35 2 0 0 0 0 20 24 2 0 0 0 0 21 9 1 1 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 17 1 6 0 0 0 22 24 1 0 0 0 0 23 25 1 6 0 0 0 25 26 1 1 0 0 0 26 27 1 0 0 0 0 26 36 1 6 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 28 32 1 0 0 0 0 28 33 1 0 0 0 0 36 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002745
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6918548
ChEBI
CAS Number

Drug Properties

Molecular Weight	508.20
ALogP	1.8892
MLogP	3.66
XLogP	6.917
HDA	3
HBD	1
Rotatable Bonds	12
TPSA	54.37
RO5 Violation	1