NPASS drugs

Drug Information

Drug ID:	NPD7020
Drug Name:	Darifenacin
Molecular Formula:	C28H30N2O2
Canonical SMILES:	OC(=N)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(C1)CCc1ccc2c(c1)CCO2
Standard InCHI:	InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m1/s1
Standard InCHIKey:	HXGBXQDTNZMWGS-RUZDIDTESA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7020

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	165
0.1-0.2	1080
0.2-0.3	2781
0.3-0.4	9199
0.4-0.5	3677
0.5-0.6	10079
0.6-0.7	3726
0.7-0.8	183
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	0.773	NPC321133
Intermediate Similarity	0.7613	NPC247298
Intermediate Similarity	0.7546	NPC22014
Intermediate Similarity	0.7516	NPC245974
Intermediate Similarity	0.7485	NPC129603
Intermediate Similarity	0.7483	NPC263835
Intermediate Similarity	0.7468	NPC83289
Intermediate Similarity	0.7468	NPC189724
Intermediate Similarity	0.7468	NPC212850
Intermediate Similarity	0.7452	NPC145304
Intermediate Similarity	0.7448	NPC150026
Intermediate Similarity	0.7427	NPC283999
Intermediate Similarity	0.7425	NPC124657
Intermediate Similarity	0.7425	NPC90984
Intermediate Similarity	0.7423	NPC180756
Intermediate Similarity	0.7423	NPC323443
Intermediate Similarity	0.7413	NPC43275
Intermediate Similarity	0.7386	NPC231884
Intermediate Similarity	0.7386	NPC167944
Intermediate Similarity	0.7386	NPC283207
Intermediate Similarity	0.7386	NPC42793
Intermediate Similarity	0.7383	NPC283079
Intermediate Similarity	0.7378	NPC65490
Intermediate Similarity	0.7378	NPC148014
Intermediate Similarity	0.7378	NPC40389
Intermediate Similarity	0.7378	NPC315707
Intermediate Similarity	0.7378	NPC78359
Intermediate Similarity	0.7338	NPC193528
Intermediate Similarity	0.7329	NPC471315
Intermediate Similarity	0.7329	NPC471314
Intermediate Similarity	0.732	NPC11147
Intermediate Similarity	0.7308	NPC323204
Intermediate Similarity	0.7305	NPC233650
Intermediate Similarity	0.7305	NPC124433
Intermediate Similarity	0.7305	NPC293871
Intermediate Similarity	0.7303	NPC325568
Intermediate Similarity	0.7297	NPC81641
Intermediate Similarity	0.7289	NPC18402
Intermediate Similarity	0.7279	NPC255253
Intermediate Similarity	0.7273	NPC79328
Intermediate Similarity	0.7267	NPC219162
Intermediate Similarity	0.7267	NPC211296
Intermediate Similarity	0.7262	NPC134858
Intermediate Similarity	0.725	NPC476151
Intermediate Similarity	0.7246	NPC254700
Intermediate Similarity	0.7239	NPC26601
Intermediate Similarity	0.7237	NPC118419
Intermediate Similarity	0.7195	NPC51543
Intermediate Similarity	0.7186	NPC215829
Intermediate Similarity	0.7186	NPC97072
Intermediate Similarity	0.7181	NPC29477
Intermediate Similarity	0.7176	NPC150879
Intermediate Similarity	0.7176	NPC210140
Intermediate Similarity	0.7171	NPC196193
Intermediate Similarity	0.7162	NPC328267
Intermediate Similarity	0.7161	NPC125579
Intermediate Similarity	0.716	NPC103379
Intermediate Similarity	0.716	NPC477565
Intermediate Similarity	0.7152	NPC87363
Intermediate Similarity	0.7152	NPC244112
Intermediate Similarity	0.7143	NPC95075
Intermediate Similarity	0.7143	NPC90844
Intermediate Similarity	0.7143	NPC253883
Intermediate Similarity	0.7143	NPC99179
Intermediate Similarity	0.7143	NPC60186
Intermediate Similarity	0.7134	NPC114124
Intermediate Similarity	0.7134	NPC275027
Intermediate Similarity	0.7126	NPC221864
Intermediate Similarity	0.7125	NPC313414
Intermediate Similarity	0.7125	NPC185838
Intermediate Similarity	0.7124	NPC236014
Intermediate Similarity	0.7124	NPC17343
Intermediate Similarity	0.7124	NPC129106
Intermediate Similarity	0.7124	NPC300875
Intermediate Similarity	0.7124	NPC268917
Intermediate Similarity	0.7124	NPC164574
Intermediate Similarity	0.7124	NPC118114
Intermediate Similarity	0.7124	NPC129784
Intermediate Similarity	0.7124	NPC12875
Intermediate Similarity	0.7124	NPC206224
Intermediate Similarity	0.7124	NPC207892
Intermediate Similarity	0.7124	NPC196765
Intermediate Similarity	0.7124	NPC97870
Intermediate Similarity	0.7124	NPC307123
Intermediate Similarity	0.7124	NPC228369
Intermediate Similarity	0.7124	NPC150011
Intermediate Similarity	0.7124	NPC280653
Intermediate Similarity	0.7124	NPC247018
Intermediate Similarity	0.7124	NPC476166
Intermediate Similarity	0.7118	NPC195392
Intermediate Similarity	0.7117	NPC47672
Intermediate Similarity	0.7114	NPC95733
Intermediate Similarity	0.7114	NPC62101
Intermediate Similarity	0.7113	NPC141003
Intermediate Similarity	0.7113	NPC35344
Intermediate Similarity	0.7108	NPC29647
Intermediate Similarity	0.7108	NPC147091
Intermediate Similarity	0.7108	NPC186063
Intermediate Similarity	0.7101	NPC218614
Intermediate Similarity	0.7099	NPC130941
Intermediate Similarity	0.7095	NPC152946
Intermediate Similarity	0.7091	NPC477564
Intermediate Similarity	0.7091	NPC2295
Intermediate Similarity	0.7089	NPC470925
Intermediate Similarity	0.7086	NPC148693
Intermediate Similarity	0.7086	NPC172403
Intermediate Similarity	0.7086	NPC118633
Intermediate Similarity	0.7086	NPC294790
Intermediate Similarity	0.7083	NPC271388
Intermediate Similarity	0.7083	NPC230956
Intermediate Similarity	0.7083	NPC205255
Intermediate Similarity	0.7083	NPC166014
Intermediate Similarity	0.7083	NPC235143
Intermediate Similarity	0.7083	NPC27410
Intermediate Similarity	0.7083	NPC119649
Intermediate Similarity	0.7078	NPC13005
Intermediate Similarity	0.7076	NPC298979
Intermediate Similarity	0.7073	NPC326316
Intermediate Similarity	0.7073	NPC52475
Intermediate Similarity	0.7073	NPC81733
Intermediate Similarity	0.707	NPC474687
Intermediate Similarity	0.7067	NPC133407
Intermediate Similarity	0.7067	NPC28476
Intermediate Similarity	0.7062	NPC275132
Intermediate Similarity	0.7059	NPC470225
Intermediate Similarity	0.7059	NPC27187
Intermediate Similarity	0.7059	NPC209377
Intermediate Similarity	0.7059	NPC249425
Intermediate Similarity	0.7055	NPC256369
Intermediate Similarity	0.7055	NPC60538
Intermediate Similarity	0.7055	NPC207824
Intermediate Similarity	0.7048	NPC76079
Intermediate Similarity	0.7048	NPC78733
Intermediate Similarity	0.7047	NPC211218
Intermediate Similarity	0.7041	NPC79402
Intermediate Similarity	0.7041	NPC469479
Intermediate Similarity	0.7041	NPC80759
Intermediate Similarity	0.7039	NPC53986
Intermediate Similarity	0.7039	NPC38664
Intermediate Similarity	0.7037	NPC179825
Intermediate Similarity	0.7037	NPC321505
Intermediate Similarity	0.7037	NPC191376
Intermediate Similarity	0.703	NPC18614
Intermediate Similarity	0.7025	NPC314682
Intermediate Similarity	0.7024	NPC67080
Intermediate Similarity	0.7024	NPC477080
Intermediate Similarity	0.702	NPC218323
Intermediate Similarity	0.702	NPC301713
Intermediate Similarity	0.7018	NPC56887
Intermediate Similarity	0.7018	NPC193853
Intermediate Similarity	0.7018	NPC268503
Intermediate Similarity	0.7018	NPC256012
Intermediate Similarity	0.7018	NPC42549
Intermediate Similarity	0.7018	NPC250846
Intermediate Similarity	0.7018	NPC240841
Intermediate Similarity	0.7018	NPC476573
Intermediate Similarity	0.7018	NPC223077
Intermediate Similarity	0.7018	NPC317272
Intermediate Similarity	0.7018	NPC81247
Intermediate Similarity	0.7018	NPC35627
Intermediate Similarity	0.7013	NPC471953
Intermediate Similarity	0.7013	NPC181497
Intermediate Similarity	0.7013	NPC274732
Intermediate Similarity	0.7013	NPC271945
Intermediate Similarity	0.7007	NPC160120
Intermediate Similarity	0.7007	NPC471308
Intermediate Similarity	0.7007	NPC289330
Intermediate Similarity	0.7007	NPC17388
Intermediate Similarity	0.7007	NPC53596
Intermediate Similarity	0.7006	NPC247639
Intermediate Similarity	0.7006	NPC31311
Intermediate Similarity	0.7006	NPC170503
Intermediate Similarity	0.7006	NPC203784
Intermediate Similarity	0.7006	NPC25084
Intermediate Similarity	0.7006	NPC126519
Intermediate Similarity	0.7006	NPC305847
Intermediate Similarity	0.7006	NPC3049
Intermediate Similarity	0.7006	NPC231163
Intermediate Similarity	0.7006	NPC318591
Intermediate Similarity	0.7006	NPC234392
Intermediate Similarity	0.7	NPC320104
Intermediate Similarity	0.7	NPC475393
Intermediate Similarity	0.7	NPC1229
Remote Similarity	0.6994	NPC152212
Remote Similarity	0.6994	NPC7467
Remote Similarity	0.6994	NPC311991
Remote Similarity	0.6994	NPC135538
Remote Similarity	0.6994	NPC24233
Remote Similarity	0.6994	NPC476571
Remote Similarity	0.6994	NPC428
Remote Similarity	0.6994	NPC147390
Remote Similarity	0.6994	NPC246587
Remote Similarity	0.6993	NPC26524
Remote Similarity	0.6993	NPC93962
Remote Similarity	0.6988	NPC233926
Remote Similarity	0.6987	NPC296915
Remote Similarity	0.6987	NPC115335
Remote Similarity	0.6987	NPC198154
Remote Similarity	0.6987	NPC97834
Remote Similarity	0.6987	NPC237227

Drug Structure

NPD7020 OpenBabel08211711352D 34 38 0 0 1 0 0 0 0 0999 V2000 9.2846 -3.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3827 0.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2846 -3.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7846 -2.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3827 -0.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5166 1.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7846 -2.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2846 -1.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5166 -0.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6506 0.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3523 -1.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3578 -1.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9346 -0.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8140 -2.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3414 -1.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8359 -2.5067 0.0000 C 0 0 0 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 2.5334 0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0050 -0.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9401 -0.5181 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 8.2846 -1.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6506 -0.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9186 -1.3043 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2846 0.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7846 -0.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7846 0.9278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3359 -1.6407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2846 0.0618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2846 1.7938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7846 0.9278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 23 2 0 0 0 0 8 23 1 0 0 0 0 9 24 2 0 0 0 0 10 24 1 0 0 0 0 11 12 2 0 0 0 0 11 21 1 0 0 0 0 12 26 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 14 17 1 0 0 0 0 14 25 1 0 0 0 0 15 18 1 0 0 0 0 15 22 1 0 0 0 0 16 30 1 0 0 0 0 17 30 1 0 0 0 0 18 32 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 25 1 0 0 0 0 20 30 1 0 0 0 0 22 26 2 0 0 0 0 23 28 1 0 0 0 0 24 28 1 0 0 0 0 25 28 1 6 0 0 0 26 32 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 27 31 1 0 0 0 0 29 33 1 0 0 0 0 31 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001131
DrugBank	DB00496
ChEMBL	CHEMBL1346
IUPHAR/BPS	321
PharmaGKB	PA164774901
KEGG Drug	D01699
PubChem CID	444031
ChEBI	391960
CAS Number	133099-04-4

Drug Properties

Molecular Weight	426.23
ALogP	-0.6288
MLogP	4.1
XLogP	8.723
HDA	3
HBD	2
Rotatable Bonds	8
TPSA	56.55
RO5 Violation	1