NPASS drugs

Drug Information

Drug ID:	NPD6056
Drug Name:	Vilanterol Trifenatate
Molecular Formula:	C24H33Cl2NO5.C20H16O2
Canonical SMILES:	OC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1.OCc1cc(ccc1O)[C@H](CNCCCCCCOCCOCc1c(Cl)cccc1Cl)O
Standard InCHI:	InChI=1S/C24H33Cl2NO5.C20H16O2/c25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28;21-19(22)20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h5-9,14,24,27-30H,1-4,10-13,15-17H2;1-15H,(H,21,22)/t24-;/m0./s1
Standard InCHIKey:	KLOLZALDXGTNQE-JIDHJSLPSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6056

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	166
0.1-0.2	976
0.2-0.3	3641
0.3-0.4	9510
0.4-0.5	4308
0.5-0.6	10000
0.6-0.7	2280
0.7-0.8	9
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	0.7413	NPC10286
Intermediate Similarity	0.7413	NPC213
Intermediate Similarity	0.72	NPC307020
Intermediate Similarity	0.7113	NPC145638
Intermediate Similarity	0.7113	NPC290566
Intermediate Similarity	0.7065	NPC264938
Intermediate Similarity	0.7019	NPC204546
Intermediate Similarity	0.7007	NPC473556
Intermediate Similarity	0.7007	NPC301651
Remote Similarity	0.6993	NPC141739
Remote Similarity	0.6993	NPC136112
Remote Similarity	0.6993	NPC320242
Remote Similarity	0.6966	NPC153795
Remote Similarity	0.6966	NPC42911
Remote Similarity	0.6966	NPC290353
Remote Similarity	0.6959	NPC22014
Remote Similarity	0.6954	NPC195392
Remote Similarity	0.6948	NPC236347
Remote Similarity	0.6948	NPC323775
Remote Similarity	0.6948	NPC322366
Remote Similarity	0.6943	NPC208757
Remote Similarity	0.6937	NPC318591
Remote Similarity	0.6937	NPC231163
Remote Similarity	0.6928	NPC62101
Remote Similarity	0.6928	NPC95733
Remote Similarity	0.6883	NPC29477
Remote Similarity	0.6871	NPC473137
Remote Similarity	0.6852	NPC168861
Remote Similarity	0.6846	NPC137096
Remote Similarity	0.6842	NPC160931
Remote Similarity	0.6842	NPC37205
Remote Similarity	0.6839	NPC276212
Remote Similarity	0.6835	NPC97870
Remote Similarity	0.6835	NPC247018
Remote Similarity	0.6835	NPC103799
Remote Similarity	0.6835	NPC307123
Remote Similarity	0.6832	NPC312770
Remote Similarity	0.6832	NPC14600
Remote Similarity	0.6832	NPC204848
Remote Similarity	0.6832	NPC214988
Remote Similarity	0.6832	NPC41473
Remote Similarity	0.6832	NPC160607
Remote Similarity	0.6828	NPC475018
Remote Similarity	0.68	NPC209377
Remote Similarity	0.6795	NPC17374
Remote Similarity	0.6783	NPC92623
Remote Similarity	0.6783	NPC135464
Remote Similarity	0.6774	NPC285040
Remote Similarity	0.6774	NPC188022
Remote Similarity	0.6774	NPC103420
Remote Similarity	0.6774	NPC102540
Remote Similarity	0.6774	NPC17809
Remote Similarity	0.6772	NPC329595
Remote Similarity	0.6772	NPC326599
Remote Similarity	0.6765	NPC114124
Remote Similarity	0.6761	NPC193853
Remote Similarity	0.6761	NPC223077
Remote Similarity	0.6761	NPC56887
Remote Similarity	0.6759	NPC265211
Remote Similarity	0.6759	NPC306045
Remote Similarity	0.6757	NPC12656
Remote Similarity	0.6753	NPC255253
Remote Similarity	0.6753	NPC328267
Remote Similarity	0.6753	NPC211218
Remote Similarity	0.6752	NPC471064
Remote Similarity	0.6752	NPC274717
Remote Similarity	0.6752	NPC311293
Remote Similarity	0.6752	NPC148366
Remote Similarity	0.6747	NPC313414
Remote Similarity	0.6743	NPC124433
Remote Similarity	0.6743	NPC293871
Remote Similarity	0.6742	NPC227778
Remote Similarity	0.6733	NPC476266
Remote Similarity	0.6731	NPC8058
Remote Similarity	0.6727	NPC63628
Remote Similarity	0.6727	NPC178466
Remote Similarity	0.6722	NPC329969
Remote Similarity	0.6721	NPC474498
Remote Similarity	0.6713	NPC154899
Remote Similarity	0.6713	NPC233396
Remote Similarity	0.6712	NPC44732
Remote Similarity	0.6711	NPC169207
Remote Similarity	0.6711	NPC118522
Remote Similarity	0.6711	NPC223451
Remote Similarity	0.6711	NPC115627
Remote Similarity	0.671	NPC246648
Remote Similarity	0.671	NPC86502
Remote Similarity	0.671	NPC134195
Remote Similarity	0.671	NPC197351
Remote Similarity	0.671	NPC106914
Remote Similarity	0.6705	NPC79328
Remote Similarity	0.6689	NPC131118
Remote Similarity	0.6687	NPC299583
Remote Similarity	0.6686	NPC150670
Remote Similarity	0.6685	NPC49315
Remote Similarity	0.6667	NPC167571
Remote Similarity	0.6667	NPC81641
Remote Similarity	0.6667	NPC278552
Remote Similarity	0.6667	NPC207179
Remote Similarity	0.6667	NPC308689
Remote Similarity	0.6646	NPC222572
Remote Similarity	0.6646	NPC212850
Remote Similarity	0.6646	NPC87224
Remote Similarity	0.6646	NPC189724
Remote Similarity	0.6646	NPC83289
Remote Similarity	0.6646	NPC85435
Remote Similarity	0.6646	NPC271808
Remote Similarity	0.6645	NPC38761
Remote Similarity	0.6645	NPC76465
Remote Similarity	0.6645	NPC474160
Remote Similarity	0.6628	NPC2295
Remote Similarity	0.6628	NPC477564
Remote Similarity	0.6623	NPC476633
Remote Similarity	0.662	NPC40258
Remote Similarity	0.662	NPC7686
Remote Similarity	0.662	NPC91461
Remote Similarity	0.6612	NPC86678
Remote Similarity	0.6612	NPC474507
Remote Similarity	0.6607	NPC245974
Remote Similarity	0.6606	NPC323204
Remote Similarity	0.6605	NPC124085
Remote Similarity	0.6605	NPC117048
Remote Similarity	0.6604	NPC246991
Remote Similarity	0.6604	NPC93962
Remote Similarity	0.6604	NPC212015
Remote Similarity	0.6603	NPC33402
Remote Similarity	0.6601	NPC321133
Remote Similarity	0.6588	NPC207824
Remote Similarity	0.6588	NPC60538
Remote Similarity	0.6584	NPC267237
Remote Similarity	0.6582	NPC149796
Remote Similarity	0.6582	NPC26576
Remote Similarity	0.6581	NPC36016
Remote Similarity	0.6581	NPC100099
Remote Similarity	0.6581	NPC174977
Remote Similarity	0.6581	NPC150026
Remote Similarity	0.6577	NPC123175
Remote Similarity	0.6577	NPC176730
Remote Similarity	0.6575	NPC262365
Remote Similarity	0.6575	NPC61885
Remote Similarity	0.6575	NPC63698
Remote Similarity	0.6575	NPC66341
Remote Similarity	0.6575	NPC192135
Remote Similarity	0.6575	NPC477020
Remote Similarity	0.6573	NPC269383
Remote Similarity	0.6573	NPC151030
Remote Similarity	0.6564	NPC79957
Remote Similarity	0.6564	NPC256262
Remote Similarity	0.6562	NPC143483
Remote Similarity	0.6561	NPC117717
Remote Similarity	0.6561	NPC318965
Remote Similarity	0.6558	NPC469704
Remote Similarity	0.6558	NPC160854
Remote Similarity	0.6558	NPC318357
Remote Similarity	0.6558	NPC201402
Remote Similarity	0.6558	NPC469703
Remote Similarity	0.6556	NPC69712
Remote Similarity	0.6556	NPC85292
Remote Similarity	0.6556	NPC477562
Remote Similarity	0.6556	NPC54507
Remote Similarity	0.6556	NPC26240
Remote Similarity	0.6556	NPC229147
Remote Similarity	0.6552	NPC29647
Remote Similarity	0.655	NPC476742
Remote Similarity	0.6549	NPC213730
Remote Similarity	0.6545	NPC475836
Remote Similarity	0.6543	NPC470441
Remote Similarity	0.6543	NPC92805
Remote Similarity	0.6543	NPC26394
Remote Similarity	0.6543	NPC475840
Remote Similarity	0.6541	NPC476575
Remote Similarity	0.6541	NPC38664
Remote Similarity	0.6541	NPC53986
Remote Similarity	0.6538	NPC212176
Remote Similarity	0.6538	NPC473451
Remote Similarity	0.6536	NPC283760
Remote Similarity	0.6536	NPC43275
Remote Similarity	0.6534	NPC158900
Remote Similarity	0.6532	NPC475557
Remote Similarity	0.6531	NPC474272
Remote Similarity	0.6529	NPC471032
Remote Similarity	0.6529	NPC470935
Remote Similarity	0.6524	NPC10737
Remote Similarity	0.6524	NPC263367
Remote Similarity	0.6524	NPC209985
Remote Similarity	0.6524	NPC18189
Remote Similarity	0.6524	NPC54743
Remote Similarity	0.6524	NPC470802
Remote Similarity	0.6524	NPC29799
Remote Similarity	0.6524	NPC477939
Remote Similarity	0.6524	NPC177160
Remote Similarity	0.6524	NPC262585
Remote Similarity	0.6524	NPC20829
Remote Similarity	0.6524	NPC3049
Remote Similarity	0.6524	NPC193528
Remote Similarity	0.6524	NPC156502
Remote Similarity	0.6522	NPC236014
Remote Similarity	0.6522	NPC196765
Remote Similarity	0.6522	NPC228369
Remote Similarity	0.6522	NPC207892

Drug Structure

NPD6056 OpenBabel08211708292D 59 62 0 0 1 0 0 0 0 0999 V2000 5.6962 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -6.5000 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 14.3564 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3564 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4904 -3.5000 0.0000 C 0 0 0 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 1.3660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -7.0000 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 9.1603 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -5.5000 0.0000 C 0 0 0 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 3.0981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -5.5000 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 3.0981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6244 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4904 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6244 -4.0000 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 2.2321 -5.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.4904 -6.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -6.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -11.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -12.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -12.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -11.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -11.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -11.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -10.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -10.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -9.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -8.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5981 -9.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0981 -8.2679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 21 1 0 0 0 0 7 22 2 0 0 0 0 8 9 2 0 0 0 0 8 18 1 0 0 0 0 9 23 1 0 0 0 0 10 27 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 27 1 0 0 0 0 16 19 1 0 0 0 0 16 28 1 0 0 0 0 17 20 1 0 0 0 0 17 32 1 0 0 0 0 18 24 1 0 0 0 0 19 23 2 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 29 1 0 0 0 0 24 15 1 6 0 0 0 24 30 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 33 36 2 0 0 0 0 33 37 1 0 0 0 0 34 38 2 0 0 0 0 34 39 1 0 0 0 0 35 40 2 0 0 0 0 35 41 1 0 0 0 0 36 42 1 0 0 0 0 37 43 2 0 0 0 0 38 44 1 0 0 0 0 39 45 2 0 0 0 0 40 46 1 0 0 0 0 41 47 2 0 0 0 0 42 48 2 0 0 0 0 43 48 1 0 0 0 0 44 49 2 0 0 0 0 45 49 1 0 0 0 0 46 50 2 0 0 0 0 47 50 1 0 0 0 0 48 52 1 0 0 0 0 49 52 1 0 0 0 0 50 52 1 0 0 0 0 51 52 1 0 0 0 0 51 53 2 0 0 0 0 51 54 1 0 0 0 0 54 59 1 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	485.17
ALogP	-1.7421
MLogP	3.22
XLogP	3.392
HDA	5
HBD	4
Rotatable Bonds	21
TPSA	91.18
RO5 Violation	1