NPASS drugs

Drug Information

Drug ID:	NPD6290
Drug Name:	Abediterol
Molecular Formula:	C25H30F2N2O4
Canonical SMILES:	Oc1ccc2c(n1)c(O)ccc2[C@H](CNCCCCCCOCC(c1ccccc1)(F)F)O
Standard InCHI:	InChI=1S/C25H30F2N2O4/c26-25(27,18-8-4-3-5-9-18)17-33-15-7-2-1-6-14-28-16-22(31)19-10-12-21(30)24-20(19)11-13-23(32)29-24/h3-5,8-13,22,28,30-31H,1-2,6-7,14-17H2,(H,29,32)/t22-/m0/s1
Standard InCHIKey:	SFYAXIFVXBKRPK-QFIPXVFZSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6290

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	345
0.1-0.2	1778
0.2-0.3	9929
0.3-0.4	4543
0.4-0.5	10449
0.5-0.6	2524
0.6-0.7	1118
0.7-0.8	203
0.8-0.85	1
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	0.8053	NPC478032
Intermediate Similarity	0.7981	NPC477110
Intermediate Similarity	0.7943	NPC314552
Intermediate Similarity	0.7816	NPC18348
Intermediate Similarity	0.7816	NPC477111
Intermediate Similarity	0.7805	NPC477113
Intermediate Similarity	0.7756	NPC470500
Intermediate Similarity	0.7755	NPC314573
Intermediate Similarity	0.774	NPC5145
Intermediate Similarity	0.7737	NPC252590
Intermediate Similarity	0.7684	NPC473764
Intermediate Similarity	0.7684	NPC314940
Intermediate Similarity	0.765	NPC99666
Intermediate Similarity	0.7635	NPC192315
Intermediate Similarity	0.7606	NPC293151
Intermediate Similarity	0.7598	NPC476167
Intermediate Similarity	0.7561	NPC249040
Intermediate Similarity	0.7525	NPC42591
Intermediate Similarity	0.7512	NPC128823
Intermediate Similarity	0.7511	NPC474701
Intermediate Similarity	0.75	NPC153042
Intermediate Similarity	0.75	NPC128751
Intermediate Similarity	0.75	NPC132642
Intermediate Similarity	0.75	NPC126481
Intermediate Similarity	0.75	NPC246700
Intermediate Similarity	0.7489	NPC200888
Intermediate Similarity	0.7488	NPC469594
Intermediate Similarity	0.7488	NPC199667
Intermediate Similarity	0.7463	NPC106833
Intermediate Similarity	0.7463	NPC469497
Intermediate Similarity	0.7452	NPC223427
Intermediate Similarity	0.7448	NPC44161
Intermediate Similarity	0.7441	NPC473181
Intermediate Similarity	0.7423	NPC259545
Intermediate Similarity	0.7397	NPC51388
Intermediate Similarity	0.7395	NPC470799
Intermediate Similarity	0.7395	NPC8022
Intermediate Similarity	0.7383	NPC471080
Intermediate Similarity	0.7383	NPC469592
Intermediate Similarity	0.7381	NPC304183
Intermediate Similarity	0.7376	NPC473185
Intermediate Similarity	0.736	NPC232340
Intermediate Similarity	0.7352	NPC280272
Intermediate Similarity	0.7346	NPC193777
Intermediate Similarity	0.7337	NPC470395
Intermediate Similarity	0.7333	NPC164374
Intermediate Similarity	0.7333	NPC118832
Intermediate Similarity	0.7333	NPC47059
Intermediate Similarity	0.7333	NPC329708
Intermediate Similarity	0.7333	NPC165349
Intermediate Similarity	0.7333	NPC137929
Intermediate Similarity	0.7333	NPC264166
Intermediate Similarity	0.7333	NPC274291
Intermediate Similarity	0.7327	NPC173080
Intermediate Similarity	0.7326	NPC153769
Intermediate Similarity	0.7321	NPC66815
Intermediate Similarity	0.7304	NPC208522
Intermediate Similarity	0.7304	NPC324149
Intermediate Similarity	0.7302	NPC162530
Intermediate Similarity	0.7294	NPC473179
Intermediate Similarity	0.7294	NPC148409
Intermediate Similarity	0.7292	NPC159319
Intermediate Similarity	0.7292	NPC118511
Intermediate Similarity	0.7282	NPC205403
Intermediate Similarity	0.7277	NPC46580
Intermediate Similarity	0.7277	NPC209769
Intermediate Similarity	0.7273	NPC72980
Intermediate Similarity	0.7273	NPC88363
Intermediate Similarity	0.7268	NPC60553
Intermediate Similarity	0.7264	NPC283117
Intermediate Similarity	0.7264	NPC314002
Intermediate Similarity	0.7256	NPC26679
Intermediate Similarity	0.7256	NPC473180
Intermediate Similarity	0.7256	NPC94157
Intermediate Similarity	0.7256	NPC48353
Intermediate Similarity	0.7252	NPC202503
Intermediate Similarity	0.7251	NPC475070
Intermediate Similarity	0.725	NPC220765
Intermediate Similarity	0.7246	NPC77555
Intermediate Similarity	0.7241	NPC242928
Intermediate Similarity	0.724	NPC315214
Intermediate Similarity	0.724	NPC47298
Intermediate Similarity	0.724	NPC167908
Intermediate Similarity	0.7228	NPC470403
Intermediate Similarity	0.7228	NPC470404
Intermediate Similarity	0.7228	NPC171171
Intermediate Similarity	0.7228	NPC470394
Intermediate Similarity	0.7222	NPC266931
Intermediate Similarity	0.722	NPC470126
Intermediate Similarity	0.7217	NPC474145
Intermediate Similarity	0.7217	NPC475841
Intermediate Similarity	0.7217	NPC472111
Intermediate Similarity	0.7214	NPC204717
Intermediate Similarity	0.7214	NPC62069
Intermediate Similarity	0.7212	NPC473182
Intermediate Similarity	0.7209	NPC294375
Intermediate Similarity	0.7206	NPC3715
Intermediate Similarity	0.7205	NPC41501
Intermediate Similarity	0.7204	NPC476098
Intermediate Similarity	0.7204	NPC475774
Intermediate Similarity	0.7204	NPC161292
Intermediate Similarity	0.7202	NPC32028
Intermediate Similarity	0.72	NPC314394
Intermediate Similarity	0.7196	NPC469589
Intermediate Similarity	0.7196	NPC476116
Intermediate Similarity	0.7195	NPC470501
Intermediate Similarity	0.7188	NPC253580
Intermediate Similarity	0.7184	NPC329541
Intermediate Similarity	0.7183	NPC474595
Intermediate Similarity	0.7178	NPC94943
Intermediate Similarity	0.7176	NPC203168
Intermediate Similarity	0.7174	NPC475844
Intermediate Similarity	0.7168	NPC469554
Intermediate Similarity	0.7167	NPC471891
Intermediate Similarity	0.7164	NPC19679
Intermediate Similarity	0.7157	NPC474409
Intermediate Similarity	0.7156	NPC74969
Intermediate Similarity	0.7156	NPC470678
Intermediate Similarity	0.7156	NPC476161
Intermediate Similarity	0.715	NPC475910
Intermediate Similarity	0.7149	NPC470502
Intermediate Similarity	0.7136	NPC133140
Intermediate Similarity	0.7136	NPC283152
Intermediate Similarity	0.7136	NPC195268
Intermediate Similarity	0.7136	NPC184964
Intermediate Similarity	0.713	NPC208284
Intermediate Similarity	0.7129	NPC190007
Intermediate Similarity	0.7124	NPC476451
Intermediate Similarity	0.7124	NPC477112
Intermediate Similarity	0.7124	NPC474688
Intermediate Similarity	0.7123	NPC476138
Intermediate Similarity	0.7123	NPC245816
Intermediate Similarity	0.7123	NPC477135
Intermediate Similarity	0.7121	NPC312872
Intermediate Similarity	0.7118	NPC473183
Intermediate Similarity	0.7116	NPC185782
Intermediate Similarity	0.7115	NPC251090
Intermediate Similarity	0.7114	NPC474798
Intermediate Similarity	0.7111	NPC274640
Intermediate Similarity	0.7108	NPC66083
Intermediate Similarity	0.7107	NPC158129
Intermediate Similarity	0.7104	NPC225279
Intermediate Similarity	0.7101	NPC230403
Intermediate Similarity	0.7098	NPC24370
Intermediate Similarity	0.7098	NPC319232
Intermediate Similarity	0.7097	NPC112206
Intermediate Similarity	0.7097	NPC294620
Intermediate Similarity	0.7097	NPC202605
Intermediate Similarity	0.7095	NPC32200
Intermediate Similarity	0.7093	NPC49547
Intermediate Similarity	0.7093	NPC54803
Intermediate Similarity	0.7093	NPC321592
Intermediate Similarity	0.7087	NPC469390
Intermediate Similarity	0.7085	NPC150048
Intermediate Similarity	0.7085	NPC470503
Intermediate Similarity	0.7085	NPC203754
Intermediate Similarity	0.7083	NPC219664
Intermediate Similarity	0.7081	NPC70956
Intermediate Similarity	0.7081	NPC243834
Intermediate Similarity	0.7081	NPC156704
Intermediate Similarity	0.708	NPC223409
Intermediate Similarity	0.7079	NPC212535
Intermediate Similarity	0.7078	NPC469928
Intermediate Similarity	0.7071	NPC471294
Intermediate Similarity	0.7067	NPC276517
Intermediate Similarity	0.7064	NPC478074
Intermediate Similarity	0.7059	NPC193267
Intermediate Similarity	0.7059	NPC213530
Intermediate Similarity	0.7056	NPC476106
Intermediate Similarity	0.7053	NPC280964
Intermediate Similarity	0.7053	NPC114335
Intermediate Similarity	0.7053	NPC141915
Intermediate Similarity	0.7051	NPC9894
Intermediate Similarity	0.7044	NPC320394
Intermediate Similarity	0.7039	NPC144381
Intermediate Similarity	0.7039	NPC95783
Intermediate Similarity	0.7035	NPC476997
Intermediate Similarity	0.7035	NPC100547
Intermediate Similarity	0.7035	NPC252251
Intermediate Similarity	0.7033	NPC472193
Intermediate Similarity	0.7032	NPC118228
Intermediate Similarity	0.7031	NPC141353
Intermediate Similarity	0.7031	NPC473184
Intermediate Similarity	0.7028	NPC470586
Intermediate Similarity	0.7026	NPC81175
Intermediate Similarity	0.7023	NPC88008
Intermediate Similarity	0.7019	NPC307963
Intermediate Similarity	0.7019	NPC45850
Intermediate Similarity	0.7018	NPC101543
Intermediate Similarity	0.7014	NPC4071
Intermediate Similarity	0.7014	NPC476582
Intermediate Similarity	0.7014	NPC476578
Intermediate Similarity	0.701	NPC324203
Intermediate Similarity	0.701	NPC322976
Intermediate Similarity	0.701	NPC476319
Intermediate Similarity	0.701	NPC63338
Intermediate Similarity	0.7009	NPC470930
Intermediate Similarity	0.7004	NPC322135
Intermediate Similarity	0.7004	NPC95240
Intermediate Similarity	0.7004	NPC476998

Drug Structure

NPD6290 OpenBabel08211709092D 37 39 0 0 1 0 0 0 0 0999 V2000 6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -2.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1603 -2.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 18 2 0 0 0 0 9 18 1 0 0 0 0 10 12 2 0 0 0 0 10 19 1 0 0 0 0 11 13 2 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 23 1 0 0 0 0 14 28 1 0 0 0 0 15 33 1 0 0 0 0 16 28 1 0 0 0 0 17 25 1 0 0 0 0 17 33 1 0 0 0 0 18 25 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 24 1 0 0 0 0 21 24 2 0 0 0 0 21 30 1 0 0 0 0 22 16 1 6 0 0 0 22 31 1 0 0 0 0 23 29 2 0 0 0 0 23 32 1 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 28 34 1 0 0 0 0 30 35 1 0 0 0 0 31 36 1 0 0 0 0 32 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002034
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11962616
ChEBI
CAS Number

Drug Properties

Molecular Weight	460.22
ALogP	-2.6198
MLogP	3.33
XLogP	5.053
HDA	4
HBD	4
Rotatable Bonds	18
TPSA	94.84
RO5 Violation	2