NPASS drugs

Drug Information

Drug ID:	NPD7604
Drug Name:	870086 (inhaled, asthma), GlaxoSmithKline
Molecular Formula:	C31H39F2NO6
Canonical SMILES:	N#CCOC(=O)[C@@]1(OC(=O)C2C(C2(C)C)(C)C)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F)F
Standard InCHI:	InChI=1S/C31H39F2NO6/c1-16-12-18-19-14-21(32)20-13-17(35)8-9-28(20,6)30(19,33)22(36)15-29(18,7)31(16,25(38)39-11-10-34)40-24(37)23-26(2,3)27(23,4)5/h8-9,13,16,18-19,21-23,36H,11-12,14-15H2,1-7H3/t16-,18+,19+,21+,22+,28+,29+,30+,31+/m1/s1
Standard InCHIKey:	WUBKGTSFJSEIEM-NSHBDUGJSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7604

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	128
0.1-0.2	807
0.2-0.3	3005
0.3-0.4	6566
0.4-0.5	9653
0.5-0.6	4978
0.6-0.7	4451
0.7-0.8	1270
0.8-0.85	23
0.85-0.9	9
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
High Similarity	0.8718	NPC270958
High Similarity	0.8684	NPC2766
High Similarity	0.8621	NPC71348
High Similarity	0.8571	NPC118638
High Similarity	0.8547	NPC202889
High Similarity	0.8534	NPC214797
High Similarity	0.8534	NPC231589
High Similarity	0.8534	NPC118860
High Similarity	0.8509	NPC44063
Intermediate Similarity	0.8462	NPC170487
Intermediate Similarity	0.8443	NPC313528
Intermediate Similarity	0.8362	NPC258543
Intermediate Similarity	0.8362	NPC241927
Intermediate Similarity	0.8333	NPC235889
Intermediate Similarity	0.8291	NPC197428
Intermediate Similarity	0.8261	NPC181265
Intermediate Similarity	0.8235	NPC194100
Intermediate Similarity	0.8174	NPC29705
Intermediate Similarity	0.8158	NPC22388
Intermediate Similarity	0.8136	NPC235077
Intermediate Similarity	0.812	NPC94529
Intermediate Similarity	0.812	NPC470269
Intermediate Similarity	0.8083	NPC962
Intermediate Similarity	0.8083	NPC250109
Intermediate Similarity	0.8049	NPC473203
Intermediate Similarity	0.8031	NPC473253
Intermediate Similarity	0.8016	NPC473255
Intermediate Similarity	0.8	NPC271266
Intermediate Similarity	0.8	NPC308351
Intermediate Similarity	0.8	NPC280782
Intermediate Similarity	0.8	NPC234042
Intermediate Similarity	0.8	NPC152117
Intermediate Similarity	0.7984	NPC109973
Intermediate Similarity	0.7982	NPC144956
Intermediate Similarity	0.7951	NPC49492
Intermediate Similarity	0.7951	NPC190286
Intermediate Similarity	0.7951	NPC298278
Intermediate Similarity	0.7951	NPC266728
Intermediate Similarity	0.7949	NPC196528
Intermediate Similarity	0.7949	NPC96377
Intermediate Similarity	0.7949	NPC278628
Intermediate Similarity	0.7949	NPC231530
Intermediate Similarity	0.7934	NPC317210
Intermediate Similarity	0.7931	NPC140723
Intermediate Similarity	0.7917	NPC470281
Intermediate Similarity	0.7907	NPC470880
Intermediate Similarity	0.7903	NPC475041
Intermediate Similarity	0.7899	NPC304495
Intermediate Similarity	0.7895	NPC114274
Intermediate Similarity	0.7895	NPC477854
Intermediate Similarity	0.7891	NPC470882
Intermediate Similarity	0.7891	NPC473265
Intermediate Similarity	0.7886	NPC471854
Intermediate Similarity	0.7881	NPC144854
Intermediate Similarity	0.7881	NPC3316
Intermediate Similarity	0.7869	NPC473798
Intermediate Similarity	0.7869	NPC471398
Intermediate Similarity	0.7863	NPC255309
Intermediate Similarity	0.7863	NPC310586
Intermediate Similarity	0.7857	NPC222688
Intermediate Similarity	0.784	NPC79579
Intermediate Similarity	0.7833	NPC76084
Intermediate Similarity	0.7833	NPC5284
Intermediate Similarity	0.7826	NPC472972
Intermediate Similarity	0.7823	NPC257457
Intermediate Similarity	0.7823	NPC311554
Intermediate Similarity	0.7823	NPC153440
Intermediate Similarity	0.7815	NPC192813
Intermediate Similarity	0.7815	NPC277017
Intermediate Similarity	0.7815	NPC211224
Intermediate Similarity	0.7815	NPC154608
Intermediate Similarity	0.7812	NPC15095
Intermediate Similarity	0.7807	NPC108078
Intermediate Similarity	0.7807	NPC18509
Intermediate Similarity	0.7805	NPC328374
Intermediate Similarity	0.7805	NPC96312
Intermediate Similarity	0.7805	NPC40632
Intermediate Similarity	0.7805	NPC251236
Intermediate Similarity	0.7805	NPC235539
Intermediate Similarity	0.7805	NPC152199
Intermediate Similarity	0.7805	NPC148458
Intermediate Similarity	0.7805	NPC134869
Intermediate Similarity	0.7797	NPC470267
Intermediate Similarity	0.7797	NPC470309
Intermediate Similarity	0.7797	NPC475571
Intermediate Similarity	0.7795	NPC473979
Intermediate Similarity	0.7795	NPC469789
Intermediate Similarity	0.7795	NPC120724
Intermediate Similarity	0.7787	NPC52634
Intermediate Similarity	0.7787	NPC255017
Intermediate Similarity	0.7787	NPC471173
Intermediate Similarity	0.7787	NPC471627
Intermediate Similarity	0.7787	NPC472926
Intermediate Similarity	0.7786	NPC471855
Intermediate Similarity	0.7778	NPC310511
Intermediate Similarity	0.7778	NPC46570
Intermediate Similarity	0.7769	NPC43775
Intermediate Similarity	0.7769	NPC207689
Intermediate Similarity	0.776	NPC5292
Intermediate Similarity	0.776	NPC61520
Intermediate Similarity	0.776	NPC161065
Intermediate Similarity	0.7752	NPC287423
Intermediate Similarity	0.775	NPC41405
Intermediate Similarity	0.775	NPC474242
Intermediate Similarity	0.775	NPC27814
Intermediate Similarity	0.7742	NPC239273
Intermediate Similarity	0.7731	NPC475294
Intermediate Similarity	0.7727	NPC58029
Intermediate Similarity	0.7724	NPC326542
Intermediate Similarity	0.7724	NPC474906
Intermediate Similarity	0.7724	NPC18547
Intermediate Similarity	0.7719	NPC477853
Intermediate Similarity	0.7717	NPC269642
Intermediate Similarity	0.7717	NPC107493
Intermediate Similarity	0.7712	NPC471293
Intermediate Similarity	0.7712	NPC164835
Intermediate Similarity	0.7712	NPC96268
Intermediate Similarity	0.7712	NPC137657
Intermediate Similarity	0.7712	NPC228669
Intermediate Similarity	0.7705	NPC90769
Intermediate Similarity	0.7705	NPC207251
Intermediate Similarity	0.7705	NPC474516
Intermediate Similarity	0.7705	NPC475524
Intermediate Similarity	0.7705	NPC100267
Intermediate Similarity	0.7699	NPC111015
Intermediate Similarity	0.7698	NPC241192
Intermediate Similarity	0.7698	NPC474585
Intermediate Similarity	0.7692	NPC15396
Intermediate Similarity	0.7692	NPC473928
Intermediate Similarity	0.7692	NPC473888
Intermediate Similarity	0.7686	NPC6206
Intermediate Similarity	0.768	NPC297179
Intermediate Similarity	0.768	NPC329736
Intermediate Similarity	0.7674	NPC293112
Intermediate Similarity	0.7672	NPC218383
Intermediate Similarity	0.7672	NPC15390
Intermediate Similarity	0.7672	NPC167974
Intermediate Similarity	0.7667	NPC472825
Intermediate Similarity	0.7667	NPC293850
Intermediate Similarity	0.7661	NPC302471
Intermediate Similarity	0.7661	NPC176840
Intermediate Similarity	0.7661	NPC179626
Intermediate Similarity	0.7656	NPC11895
Intermediate Similarity	0.7652	NPC34963
Intermediate Similarity	0.7647	NPC171137
Intermediate Similarity	0.7647	NPC152695
Intermediate Similarity	0.7647	NPC260268
Intermediate Similarity	0.7647	NPC150531
Intermediate Similarity	0.7647	NPC102352
Intermediate Similarity	0.7647	NPC476027
Intermediate Similarity	0.7647	NPC296945
Intermediate Similarity	0.7647	NPC85829
Intermediate Similarity	0.7647	NPC214264
Intermediate Similarity	0.7647	NPC97202
Intermediate Similarity	0.7647	NPC265127
Intermediate Similarity	0.7647	NPC319077
Intermediate Similarity	0.7647	NPC48733
Intermediate Similarity	0.7647	NPC202167
Intermediate Similarity	0.7647	NPC49958
Intermediate Similarity	0.7647	NPC302607
Intermediate Similarity	0.7647	NPC50692
Intermediate Similarity	0.7642	NPC49451
Intermediate Similarity	0.7642	NPC178981
Intermediate Similarity	0.7642	NPC198539
Intermediate Similarity	0.7638	NPC470921
Intermediate Similarity	0.7638	NPC67569
Intermediate Similarity	0.7634	NPC35109
Intermediate Similarity	0.7634	NPC231529
Intermediate Similarity	0.7634	NPC471407
Intermediate Similarity	0.7627	NPC191892
Intermediate Similarity	0.7627	NPC159442
Intermediate Similarity	0.7627	NPC264048
Intermediate Similarity	0.7627	NPC469985
Intermediate Similarity	0.7627	NPC312900
Intermediate Similarity	0.7623	NPC201992
Intermediate Similarity	0.7619	NPC472933
Intermediate Similarity	0.7619	NPC319570
Intermediate Similarity	0.7619	NPC305260
Intermediate Similarity	0.7619	NPC270850
Intermediate Similarity	0.7619	NPC476960
Intermediate Similarity	0.7611	NPC477855
Intermediate Similarity	0.7607	NPC252614
Intermediate Similarity	0.7607	NPC476240
Intermediate Similarity	0.7607	NPC477053
Intermediate Similarity	0.7607	NPC224720
Intermediate Similarity	0.7607	NPC477052
Intermediate Similarity	0.7607	NPC476223
Intermediate Similarity	0.7607	NPC477051
Intermediate Similarity	0.7603	NPC470257
Intermediate Similarity	0.7603	NPC214644
Intermediate Similarity	0.7603	NPC170221
Intermediate Similarity	0.7603	NPC10064
Intermediate Similarity	0.76	NPC472927
Intermediate Similarity	0.7597	NPC172154
Intermediate Similarity	0.7597	NPC8369
Intermediate Similarity	0.7597	NPC8374
Intermediate Similarity	0.7597	NPC81736
Intermediate Similarity	0.7594	NPC469673
Intermediate Similarity	0.7583	NPC220229
Intermediate Similarity	0.7583	NPC475060

Drug Structure

NPD7604 OpenBabel08211712022D 41 45 0 0 1 0 0 0 0 0999 V2000 -0.8596 1.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9244 2.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9244 1.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4364 2.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2657 3.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4599 -2.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0301 -0.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1499 -3.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3200 -2.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3629 -0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4550 -0.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8302 1.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9803 -1.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3202 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8302 -1.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0005 0.9576 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9800 -2.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6598 -0.0003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4900 -0.4796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1504 -1.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1504 -0.4796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6604 -1.9172 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2657 1.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7869 0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8295 -0.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0951 1.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2657 2.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3202 -1.9175 0.0000 C 0 0 2 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 2.4901 -1.4382 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 5.0107 0.0171 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4901 -3.4077 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2708 -0.1991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8403 -3.3719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6604 -2.8752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2657 -0.3505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6392 -1.4171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7374 -0.1741 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 0.7037 -2.9254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 26 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 34 3 0 0 0 0 11 39 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 13 17 1 0 0 0 0 13 20 2 0 0 0 0 14 19 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 15 29 1 0 0 0 0 16 31 1 6 0 0 0 17 35 2 0 0 0 0 18 19 1 0 0 0 0 18 29 1 1 0 0 0 19 30 1 6 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 21 32 1 6 0 0 0 22 30 1 1 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 24 37 2 0 0 0 0 24 40 1 0 0 0 0 25 38 2 0 0 0 0 25 39 1 0 0 0 0 26 27 1 0 0 0 0 28 30 1 6 0 0 0 29 31 1 6 0 0 0 30 33 1 6 0 0 0 31 25 1 1 0 0 0 31 40 1 0 0 0 0 36 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013300
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	559.27
ALogP	2.1435
MLogP	3.88
XLogP	4.398
HDA	7
HBD	1
Rotatable Bonds	16
TPSA	113.69
RO5 Violation	0