NPASS drugs

Drug Information

Drug ID:	NPD7250
Drug Name:	Umeclidinium
Molecular Formula:	C29H34NO2
Canonical SMILES:	OC(C12CC[N+](CC1)(CC2)CCOCc1ccccc1)(c1ccccc1)c1ccccc1
Standard InCHI:	InChI=1S/C29H34NO2/c31-29(26-12-6-2-7-13-26,27-14-8-3-9-15-27)28-16-19-30(20-17-28,21-18-28)22-23-32-24-25-10-4-1-5-11-25/h1-15,31H,16-24H2/q+1
Standard InCHIKey:	FVTWTVQXNAJTQP-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7250

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	116
0.1-0.2	811
0.2-0.3	1886
0.3-0.4	7788
0.4-0.5	10802
0.5-0.6	8640
0.6-0.7	835
0.7-0.8	12
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	0.7851	NPC292758
Intermediate Similarity	0.7851	NPC65855
Intermediate Similarity	0.7778	NPC316797
Intermediate Similarity	0.7704	NPC313663
Intermediate Similarity	0.728	NPC24777
Intermediate Similarity	0.7239	NPC307020
Intermediate Similarity	0.719	NPC214200
Intermediate Similarity	0.719	NPC228400
Intermediate Similarity	0.7113	NPC316906
Intermediate Similarity	0.7103	NPC473922
Intermediate Similarity	0.7068	NPC321133
Intermediate Similarity	0.7015	NPC316896
Remote Similarity	0.6985	NPC255253
Remote Similarity	0.6985	NPC285394
Remote Similarity	0.696	NPC211551
Remote Similarity	0.6929	NPC89769
Remote Similarity	0.6929	NPC259665
Remote Similarity	0.6929	NPC126859
Remote Similarity	0.6912	NPC255026
Remote Similarity	0.6901	NPC132847
Remote Similarity	0.6899	NPC169743
Remote Similarity	0.6875	NPC158854
Remote Similarity	0.6857	NPC124802
Remote Similarity	0.6855	NPC327226
Remote Similarity	0.6838	NPC109151
Remote Similarity	0.6815	NPC326232
Remote Similarity	0.68	NPC19856
Remote Similarity	0.68	NPC245974
Remote Similarity	0.6788	NPC174977
Remote Similarity	0.6786	NPC40488
Remote Similarity	0.6783	NPC325568
Remote Similarity	0.6779	NPC247298
Remote Similarity	0.6769	NPC269340
Remote Similarity	0.6765	NPC314192
Remote Similarity	0.675	NPC240841
Remote Similarity	0.675	NPC42549
Remote Similarity	0.675	NPC268503
Remote Similarity	0.675	NPC256012
Remote Similarity	0.675	NPC250846
Remote Similarity	0.675	NPC317272
Remote Similarity	0.6746	NPC304761
Remote Similarity	0.6746	NPC226778
Remote Similarity	0.6746	NPC147000
Remote Similarity	0.6746	NPC150254
Remote Similarity	0.6716	NPC45794
Remote Similarity	0.6714	NPC210950
Remote Similarity	0.6714	NPC199738
Remote Similarity	0.6691	NPC4974
Remote Similarity	0.669	NPC478140
Remote Similarity	0.6667	NPC8305
Remote Similarity	0.6667	NPC44649
Remote Similarity	0.6667	NPC33168
Remote Similarity	0.6667	NPC66177
Remote Similarity	0.6667	NPC254233
Remote Similarity	0.6667	NPC268763
Remote Similarity	0.6645	NPC144863
Remote Similarity	0.6643	NPC65310
Remote Similarity	0.6639	NPC20142
Remote Similarity	0.6639	NPC215351
Remote Similarity	0.6625	NPC233650
Remote Similarity	0.6624	NPC247639
Remote Similarity	0.6624	NPC25084
Remote Similarity	0.6623	NPC220858
Remote Similarity	0.6623	NPC88249
Remote Similarity	0.6623	NPC185838
Remote Similarity	0.6623	NPC151895
Remote Similarity	0.6623	NPC97221
Remote Similarity	0.6623	NPC192768
Remote Similarity	0.6622	NPC189724
Remote Similarity	0.6622	NPC83289
Remote Similarity	0.6622	NPC212850
Remote Similarity	0.6619	NPC211218
Remote Similarity	0.6618	NPC43275
Remote Similarity	0.6615	NPC265211
Remote Similarity	0.6615	NPC306045
Remote Similarity	0.6597	NPC149379
Remote Similarity	0.6597	NPC3202
Remote Similarity	0.6596	NPC218323
Remote Similarity	0.6591	NPC42911
Remote Similarity	0.6591	NPC153795
Remote Similarity	0.6591	NPC290353
Remote Similarity	0.6589	NPC27252
Remote Similarity	0.6589	NPC472979
Remote Similarity	0.6584	NPC134858
Remote Similarity	0.6571	NPC95733
Remote Similarity	0.6571	NPC62101
Remote Similarity	0.6569	NPC263835
Remote Similarity	0.6561	NPC184026
Remote Similarity	0.6561	NPC295691
Remote Similarity	0.6561	NPC127674
Remote Similarity	0.6561	NPC172765
Remote Similarity	0.6561	NPC276588
Remote Similarity	0.6561	NPC5238
Remote Similarity	0.6561	NPC204828
Remote Similarity	0.6561	NPC278799
Remote Similarity	0.6561	NPC207757
Remote Similarity	0.6561	NPC193949
Remote Similarity	0.6561	NPC39701
Remote Similarity	0.6561	NPC469817
Remote Similarity	0.6561	NPC54379
Remote Similarity	0.6561	NPC110416
Remote Similarity	0.6561	NPC249797
Remote Similarity	0.6561	NPC189266
Remote Similarity	0.6561	NPC2413
Remote Similarity	0.6558	NPC92541
Remote Similarity	0.6547	NPC471315
Remote Similarity	0.6547	NPC471314
Remote Similarity	0.6538	NPC26601
Remote Similarity	0.6536	NPC191376
Remote Similarity	0.6536	NPC476151
Remote Similarity	0.6536	NPC179825
Remote Similarity	0.6536	NPC321505
Remote Similarity	0.6531	NPC77992
Remote Similarity	0.6525	NPC29477
Remote Similarity	0.6522	NPC165212
Remote Similarity	0.6522	NPC273830
Remote Similarity	0.6519	NPC235460
Remote Similarity	0.6519	NPC242764
Remote Similarity	0.6519	NPC105141
Remote Similarity	0.6516	NPC275839
Remote Similarity	0.6512	NPC92623
Remote Similarity	0.6512	NPC135464
Remote Similarity	0.6507	NPC273907
Remote Similarity	0.6507	NPC151706
Remote Similarity	0.6507	NPC474787
Remote Similarity	0.6507	NPC90194
Remote Similarity	0.6507	NPC474811
Remote Similarity	0.6507	NPC118099
Remote Similarity	0.6507	NPC475598
Remote Similarity	0.6507	NPC293377
Remote Similarity	0.6507	NPC475318
Remote Similarity	0.6507	NPC260045
Remote Similarity	0.6507	NPC76785
Remote Similarity	0.6507	NPC9687
Remote Similarity	0.6507	NPC79465
Remote Similarity	0.6507	NPC474855
Remote Similarity	0.6507	NPC49577
Remote Similarity	0.6507	NPC476102
Remote Similarity	0.6504	NPC58674
Remote Similarity	0.6503	NPC150879
Remote Similarity	0.6503	NPC471064
Remote Similarity	0.6503	NPC210140
Remote Similarity	0.65	NPC1793
Remote Similarity	0.6496	NPC95429
Remote Similarity	0.6494	NPC24233
Remote Similarity	0.6494	NPC246587
Remote Similarity	0.6494	NPC476571
Remote Similarity	0.6494	NPC135538
Remote Similarity	0.6494	NPC428
Remote Similarity	0.6494	NPC147390
Remote Similarity	0.6493	NPC221275
Remote Similarity	0.649	NPC136860
Remote Similarity	0.649	NPC128019
Remote Similarity	0.649	NPC476567
Remote Similarity	0.6486	NPC193528
Remote Similarity	0.6485	NPC475215
Remote Similarity	0.6485	NPC108434
Remote Similarity	0.6483	NPC153019
Remote Similarity	0.648	NPC108606
Remote Similarity	0.648	NPC226096
Remote Similarity	0.648	NPC303611
Remote Similarity	0.648	NPC290515
Remote Similarity	0.648	NPC164514
Remote Similarity	0.6475	NPC291027
Remote Similarity	0.6475	NPC169485
Remote Similarity	0.6475	NPC317474
Remote Similarity	0.6475	NPC84281
Remote Similarity	0.6475	NPC265521
Remote Similarity	0.6475	NPC26285
Remote Similarity	0.6475	NPC213126
Remote Similarity	0.6466	NPC265002
Remote Similarity	0.6462	NPC472980
Remote Similarity	0.6457	NPC60373
Remote Similarity	0.6457	NPC154905
Remote Similarity	0.6452	NPC103379
Remote Similarity	0.6452	NPC477565
Remote Similarity	0.6447	NPC475578
Remote Similarity	0.6447	NPC328824
Remote Similarity	0.6446	NPC172128
Remote Similarity	0.6444	NPC473507
Remote Similarity	0.6441	NPC99482
Remote Similarity	0.6438	NPC85651
Remote Similarity	0.6438	NPC64897
Remote Similarity	0.6438	NPC90693
Remote Similarity	0.6434	NPC233396
Remote Similarity	0.6434	NPC103605
Remote Similarity	0.6434	NPC81092
Remote Similarity	0.6434	NPC469666
Remote Similarity	0.6434	NPC17374
Remote Similarity	0.6434	NPC154899
Remote Similarity	0.6434	NPC243601
Remote Similarity	0.6429	NPC476144
Remote Similarity	0.6429	NPC210437
Remote Similarity	0.6429	NPC51957
Remote Similarity	0.6429	NPC16107
Remote Similarity	0.6429	NPC106295
Remote Similarity	0.642	NPC475393
Remote Similarity	0.6419	NPC231884
Remote Similarity	0.6419	NPC167944
Remote Similarity	0.6419	NPC42793

Drug Structure

NPD7250 OpenBabel08211711362D 33 37 0 0 1 0 0 0 0 0999 V2000 -1.3167 -0.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5916 -3.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4132 -5.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3167 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6584 -1.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7884 -4.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1291 -2.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7802 -5.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3650 -6.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6584 0.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5227 -4.4203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8634 -3.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3263 -5.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7952 -6.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9771 -1.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0463 -2.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5971 -1.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0463 -0.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1155 -2.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8756 -1.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4570 -0.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6968 -0.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6584 0.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2310 -3.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3329 -6.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9771 -2.1134 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2938 -2.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1154 -1.0385 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 5.6629 -2.4495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7147 -1.6911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 25 2 0 0 0 0 11 25 1 0 0 0 0 12 26 2 0 0 0 0 13 26 1 0 0 0 0 14 27 2 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 28 1 0 0 0 0 18 21 1 0 0 0 0 18 28 1 0 0 0 0 19 30 1 0 0 0 0 20 30 1 0 0 0 0 21 30 1 0 0 0 0 22 23 1 0 0 0 0 22 30 1 0 0 0 0 23 32 1 0 0 0 0 24 25 1 0 0 0 0 24 32 1 0 0 0 0 26 29 1 0 0 0 0 27 29 1 0 0 0 0 28 29 1 0 0 0 0 29 31 1 0 0 0 0 31 33 1 0 0 0 0 M CHG 1 30 1 M END $$$$

External Identifiers

TTD	DNCL003608; DCL000381; DIB007559
DrugBank	DB09076
ChEMBL	CHEMBL1187833
IUPHAR/BPS	7354
PharmaGKB
KEGG Drug	D10180
PubChem CID	71300746; 11519070; 11519069
ChEBI	79041
CAS Number	869185-19-3

Drug Properties

Molecular Weight	428.26
ALogP	-1.8766
MLogP	4.32
XLogP	8.586
HDA	2
HBD	1
Rotatable Bonds	9
TPSA	29.46
RO5 Violation	1