NPASS drugs

Drug Information

Drug ID:	NPD3906
Drug Name:	Imidafenacin
Molecular Formula:	C20H21N3O
Canonical SMILES:	OC(=N)C(c1ccccc1)(c1ccccc1)CCn1ccnc1C
Standard InCHI:	InChI=1S/C20H21N3O/c1-16-22-13-15-23(16)14-12-20(19(21)24,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,13,15H,12,14H2,1H3,(H2,21,24)
Standard InCHIKey:	SQKXYSGRELMAAU-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD3906

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	268
0.1-0.2	1607
0.2-0.3	10309
0.3-0.4	13383
0.4-0.5	3752
0.5-0.6	1442
0.6-0.7	125
0.7-0.8	4
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	0.7469	NPC469975
Intermediate Similarity	0.7326	NPC317054
Intermediate Similarity	0.7134	NPC282531
Intermediate Similarity	0.7021	NPC54537
Remote Similarity	0.6872	NPC54981
Remote Similarity	0.6872	NPC242923
Remote Similarity	0.6751	NPC471603
Remote Similarity	0.6718	NPC71238
Remote Similarity	0.6617	NPC238945
Remote Similarity	0.6614	NPC280638
Remote Similarity	0.659	NPC129721
Remote Similarity	0.6552	NPC308906
Remote Similarity	0.655	NPC282247
Remote Similarity	0.6471	NPC114209
Remote Similarity	0.6436	NPC472289
Remote Similarity	0.6416	NPC259644
Remote Similarity	0.6416	NPC25008
Remote Similarity	0.6416	NPC469786
Remote Similarity	0.6416	NPC469765
Remote Similarity	0.6416	NPC73952
Remote Similarity	0.6416	NPC469763
Remote Similarity	0.6416	NPC469760
Remote Similarity	0.6411	NPC323244
Remote Similarity	0.641	NPC469308
Remote Similarity	0.6384	NPC470203
Remote Similarity	0.6379	NPC80597
Remote Similarity	0.6379	NPC70922
Remote Similarity	0.6379	NPC212376
Remote Similarity	0.6379	NPC75540
Remote Similarity	0.6379	NPC211572
Remote Similarity	0.6333	NPC201700
Remote Similarity	0.6328	NPC470204
Remote Similarity	0.6318	NPC113369
Remote Similarity	0.6291	NPC328924
Remote Similarity	0.6284	NPC39092
Remote Similarity	0.6277	NPC15102
Remote Similarity	0.6274	NPC69843
Remote Similarity	0.6273	NPC471311
Remote Similarity	0.6273	NPC471313
Remote Similarity	0.6271	NPC300238
Remote Similarity	0.6268	NPC130570
Remote Similarity	0.6264	NPC472834
Remote Similarity	0.6257	NPC311276
Remote Similarity	0.6257	NPC48938
Remote Similarity	0.625	NPC469785
Remote Similarity	0.6243	NPC63751
Remote Similarity	0.6236	NPC131718
Remote Similarity	0.622	NPC471322
Remote Similarity	0.6216	NPC151939
Remote Similarity	0.6215	NPC469762
Remote Similarity	0.6214	NPC12100
Remote Similarity	0.6201	NPC225018
Remote Similarity	0.6196	NPC469938
Remote Similarity	0.6193	NPC476219
Remote Similarity	0.6193	NPC476297
Remote Similarity	0.6188	NPC474561
Remote Similarity	0.6188	NPC49954
Remote Similarity	0.6188	NPC49217
Remote Similarity	0.6185	NPC470111
Remote Similarity	0.618	NPC230869
Remote Similarity	0.6173	NPC265576
Remote Similarity	0.6172	NPC17305
Remote Similarity	0.6168	NPC160666
Remote Similarity	0.6167	NPC478182
Remote Similarity	0.6166	NPC324149
Remote Similarity	0.6163	NPC314372
Remote Similarity	0.6158	NPC94752
Remote Similarity	0.6154	NPC250178
Remote Similarity	0.615	NPC16659
Remote Similarity	0.615	NPC475070
Remote Similarity	0.615	NPC156003
Remote Similarity	0.6121	NPC324611
Remote Similarity	0.6117	NPC477891
Remote Similarity	0.6111	NPC282231
Remote Similarity	0.6099	NPC160105
Remote Similarity	0.6099	NPC98187
Remote Similarity	0.6096	NPC248462
Remote Similarity	0.6096	NPC265710
Remote Similarity	0.6096	NPC213468
Remote Similarity	0.6095	NPC8590
Remote Similarity	0.6092	NPC201380
Remote Similarity	0.6092	NPC179787
Remote Similarity	0.6077	NPC102423
Remote Similarity	0.6077	NPC478184
Remote Similarity	0.6077	NPC194640
Remote Similarity	0.6073	NPC62749
Remote Similarity	0.6064	NPC300688
Remote Similarity	0.6063	NPC295452
Remote Similarity	0.6063	NPC171393
Remote Similarity	0.6058	NPC267811
Remote Similarity	0.6057	NPC321911
Remote Similarity	0.6056	NPC122141
Remote Similarity	0.6056	NPC279918
Remote Similarity	0.6054	NPC208060
Remote Similarity	0.6054	NPC313791
Remote Similarity	0.6053	NPC284678
Remote Similarity	0.6053	NPC472294
Remote Similarity	0.6053	NPC108011
Remote Similarity	0.6047	NPC190296
Remote Similarity	0.6045	NPC325903
Remote Similarity	0.6043	NPC477119
Remote Similarity	0.6043	NPC59269
Remote Similarity	0.6043	NPC64436
Remote Similarity	0.6036	NPC477796
Remote Similarity	0.6036	NPC477795
Remote Similarity	0.6036	NPC477806
Remote Similarity	0.6036	NPC477805
Remote Similarity	0.6034	NPC124276
Remote Similarity	0.6034	NPC63545
Remote Similarity	0.6033	NPC164664
Remote Similarity	0.6033	NPC194411
Remote Similarity	0.6028	NPC107160
Remote Similarity	0.6024	NPC101165
Remote Similarity	0.6023	NPC105818
Remote Similarity	0.6023	NPC24678
Remote Similarity	0.6021	NPC188387
Remote Similarity	0.6021	NPC163421
Remote Similarity	0.6011	NPC120070
Remote Similarity	0.601	NPC474916
Remote Similarity	0.6	NPC476688
Remote Similarity	0.6	NPC293487
Remote Similarity	0.6	NPC105758
Remote Similarity	0.6	NPC476686
Remote Similarity	0.6	NPC473342
Remote Similarity	0.6	NPC135141
Remote Similarity	0.6	NPC89562
Remote Similarity	0.6	NPC477167
Remote Similarity	0.6	NPC92796
Remote Similarity	0.6	NPC469811
Remote Similarity	0.5989	NPC476446
Remote Similarity	0.5989	NPC476118
Remote Similarity	0.5989	NPC40779
Remote Similarity	0.5989	NPC469813
Remote Similarity	0.5989	NPC78375
Remote Similarity	0.598	NPC116555
Remote Similarity	0.5979	NPC95783
Remote Similarity	0.5978	NPC278874
Remote Similarity	0.5978	NPC317430
Remote Similarity	0.5968	NPC314603
Remote Similarity	0.5967	NPC81229
Remote Similarity	0.5967	NPC255229
Remote Similarity	0.5961	NPC475288
Remote Similarity	0.5957	NPC248454
Remote Similarity	0.5957	NPC473380
Remote Similarity	0.5957	NPC240088
Remote Similarity	0.5956	NPC477975
Remote Similarity	0.5947	NPC307191
Remote Similarity	0.5944	NPC236711
Remote Similarity	0.5942	NPC6865
Remote Similarity	0.5942	NPC153980
Remote Similarity	0.5941	NPC471312
Remote Similarity	0.5941	NPC150259
Remote Similarity	0.5938	NPC476341
Remote Similarity	0.5938	NPC62510
Remote Similarity	0.5938	NPC101676
Remote Similarity	0.5936	NPC275305
Remote Similarity	0.5936	NPC37423
Remote Similarity	0.5935	NPC35761
Remote Similarity	0.5934	NPC59779
Remote Similarity	0.5934	NPC471177
Remote Similarity	0.5934	NPC124542
Remote Similarity	0.5932	NPC40070
Remote Similarity	0.5931	NPC166492
Remote Similarity	0.5931	NPC473362
Remote Similarity	0.593	NPC212213
Remote Similarity	0.5926	NPC237978
Remote Similarity	0.5924	NPC136924
Remote Similarity	0.5924	NPC54988
Remote Similarity	0.5924	NPC478183
Remote Similarity	0.5918	NPC99666
Remote Similarity	0.5917	NPC296437
Remote Similarity	0.5915	NPC46970
Remote Similarity	0.5914	NPC158129
Remote Similarity	0.5911	NPC473376
Remote Similarity	0.5907	NPC171171
Remote Similarity	0.5906	NPC476528
Remote Similarity	0.5906	NPC476433
Remote Similarity	0.59	NPC476167
Remote Similarity	0.5895	NPC473585
Remote Similarity	0.5894	NPC72956
Remote Similarity	0.5889	NPC285469
Remote Similarity	0.5886	NPC159856
Remote Similarity	0.5885	NPC228835
Remote Similarity	0.5882	NPC477976
Remote Similarity	0.5882	NPC313730
Remote Similarity	0.5882	NPC216159
Remote Similarity	0.5877	NPC467439
Remote Similarity	0.5876	NPC133782
Remote Similarity	0.5876	NPC254762
Remote Similarity	0.5876	NPC527
Remote Similarity	0.5876	NPC204565
Remote Similarity	0.5876	NPC144474
Remote Similarity	0.5873	NPC68354
Remote Similarity	0.5872	NPC73767
Remote Similarity	0.5871	NPC106771
Remote Similarity	0.5871	NPC303820
Remote Similarity	0.5871	NPC205254
Remote Similarity	0.5871	NPC23420
Remote Similarity	0.587	NPC471178
Remote Similarity	0.587	NPC41333

Drug Structure

NPD3906 OpenBabel08211704332D 26 28 0 0 0 0 0 0 0 0999 V2000 -0.2788 1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6340 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6340 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 0.6340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 0.5000 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 1.6340 0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6340 1.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 17 2 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 13 15 2 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 23 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 20 1 0 0 0 0 18 20 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 24 1 0 0 0 0 21 25 1 0 0 0 0 24 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB09262
ChEMBL	CHEMBL53366
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	134720
CAS Number	170105-16-5

Drug Properties

Molecular Weight	319.17
ALogP	-0.1197
MLogP	3.22
XLogP	7.274
HDA	4
HBD	2
Rotatable Bonds	8
TPSA	61.9
RO5 Violation	1