NPASS drugs

Drug Information

Drug ID:	NPD6210
Drug Name:	Dabigatran
Molecular Formula:	C25H25N7O3
Canonical SMILES:	OC(=O)CCN(C(=O)c1ccc2c(c1)nc(n2C)CNc1ccc(cc1)C(=N)N)c1ccccn1
Standard InCHI:	InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
Standard InCHIKey:	YBSJFWOBGCMAKL-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6210

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	432
0.1-0.2	4666
0.2-0.3	14845
0.3-0.4	7165
0.4-0.5	1502
0.5-0.6	1620
0.6-0.7	623
0.7-0.8	35
0.8-0.85	2
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	0.8037	NPC147983
Intermediate Similarity	0.8037	NPC177996
Intermediate Similarity	0.7546	NPC116555
Intermediate Similarity	0.7511	NPC267811
Intermediate Similarity	0.7442	NPC317701
Intermediate Similarity	0.7427	NPC476341
Intermediate Similarity	0.7376	NPC317054
Intermediate Similarity	0.7304	NPC116622
Intermediate Similarity	0.7252	NPC153980
Intermediate Similarity	0.7252	NPC6865
Intermediate Similarity	0.7209	NPC474916
Intermediate Similarity	0.7207	NPC72956
Intermediate Similarity	0.7204	NPC324091
Intermediate Similarity	0.7182	NPC243850
Intermediate Similarity	0.715	NPC40530
Intermediate Similarity	0.715	NPC314281
Intermediate Similarity	0.7143	NPC17273
Intermediate Similarity	0.7143	NPC135601
Intermediate Similarity	0.7143	NPC141612
Intermediate Similarity	0.7143	NPC282247
Intermediate Similarity	0.7098	NPC471194
Intermediate Similarity	0.7098	NPC471193
Intermediate Similarity	0.7094	NPC267078
Intermediate Similarity	0.7094	NPC935
Intermediate Similarity	0.7089	NPC476460
Intermediate Similarity	0.708	NPC471192
Intermediate Similarity	0.7064	NPC474357
Intermediate Similarity	0.7054	NPC54981
Intermediate Similarity	0.7048	NPC21429
Intermediate Similarity	0.7044	NPC56233
Intermediate Similarity	0.7023	NPC326422
Intermediate Similarity	0.7014	NPC133003
Intermediate Similarity	0.7014	NPC99939
Intermediate Similarity	0.7014	NPC473376
Intermediate Similarity	0.7014	NPC308931
Intermediate Similarity	0.7013	NPC476817
Intermediate Similarity	0.7009	NPC69843
Remote Similarity	0.6986	NPC16659
Remote Similarity	0.6981	NPC62749
Remote Similarity	0.6979	NPC470323
Remote Similarity	0.6976	NPC74619
Remote Similarity	0.6967	NPC477003
Remote Similarity	0.6959	NPC102592
Remote Similarity	0.6959	NPC79356
Remote Similarity	0.6946	NPC478182
Remote Similarity	0.6938	NPC265710
Remote Similarity	0.693	NPC470731
Remote Similarity	0.693	NPC470732
Remote Similarity	0.692	NPC71238
Remote Similarity	0.6897	NPC312942
Remote Similarity	0.6897	NPC327095
Remote Similarity	0.689	NPC473380
Remote Similarity	0.689	NPC240088
Remote Similarity	0.6881	NPC300238
Remote Similarity	0.6878	NPC469308
Remote Similarity	0.6875	NPC469529
Remote Similarity	0.6872	NPC191415
Remote Similarity	0.6867	NPC40455
Remote Similarity	0.6867	NPC229893
Remote Similarity	0.6867	NPC63109
Remote Similarity	0.686	NPC171393
Remote Similarity	0.686	NPC295452
Remote Similarity	0.6857	NPC11126
Remote Similarity	0.6847	NPC57398
Remote Similarity	0.684	NPC470205
Remote Similarity	0.684	NPC243058
Remote Similarity	0.684	NPC270834
Remote Similarity	0.6838	NPC19170
Remote Similarity	0.6825	NPC24864
Remote Similarity	0.6814	NPC470203
Remote Similarity	0.6808	NPC285923
Remote Similarity	0.6808	NPC228835
Remote Similarity	0.6808	NPC203635
Remote Similarity	0.6802	NPC471944
Remote Similarity	0.6798	NPC471603
Remote Similarity	0.6798	NPC293487
Remote Similarity	0.678	NPC478184
Remote Similarity	0.6774	NPC210123
Remote Similarity	0.6773	NPC167710
Remote Similarity	0.6769	NPC54744
Remote Similarity	0.6765	NPC470204
Remote Similarity	0.6761	NPC102755
Remote Similarity	0.6753	NPC238945
Remote Similarity	0.6751	NPC297862
Remote Similarity	0.6751	NPC156003
Remote Similarity	0.6745	NPC73994
Remote Similarity	0.6744	NPC476527
Remote Similarity	0.6744	NPC94752
Remote Similarity	0.6744	NPC90415
Remote Similarity	0.6736	NPC328924
Remote Similarity	0.6734	NPC114209
Remote Similarity	0.673	NPC219848
Remote Similarity	0.6723	NPC64216
Remote Similarity	0.6716	NPC472260
Remote Similarity	0.6715	NPC114637
Remote Similarity	0.6715	NPC478183
Remote Similarity	0.6714	NPC469938
Remote Similarity	0.6712	NPC304203
Remote Similarity	0.671	NPC322064
Remote Similarity	0.6709	NPC476491
Remote Similarity	0.6709	NPC323244
Remote Similarity	0.6709	NPC187145
Remote Similarity	0.6698	NPC256268
Remote Similarity	0.6697	NPC227582
Remote Similarity	0.6696	NPC476524
Remote Similarity	0.6682	NPC151635
Remote Similarity	0.6682	NPC321708
Remote Similarity	0.6682	NPC202812
Remote Similarity	0.6681	NPC471191
Remote Similarity	0.6667	NPC88110
Remote Similarity	0.6667	NPC272458
Remote Similarity	0.6652	NPC128244
Remote Similarity	0.6651	NPC32534
Remote Similarity	0.665	NPC478185
Remote Similarity	0.665	NPC225018
Remote Similarity	0.6639	NPC472207
Remote Similarity	0.6638	NPC62995
Remote Similarity	0.6636	NPC17059
Remote Similarity	0.6623	NPC234078
Remote Similarity	0.6623	NPC221100
Remote Similarity	0.662	NPC248462
Remote Similarity	0.6607	NPC252338
Remote Similarity	0.6602	NPC122141
Remote Similarity	0.6596	NPC272174
Remote Similarity	0.6595	NPC478157
Remote Similarity	0.6594	NPC478158
Remote Similarity	0.6592	NPC474389
Remote Similarity	0.6592	NPC131887
Remote Similarity	0.6591	NPC216550
Remote Similarity	0.6583	NPC470729
Remote Similarity	0.6583	NPC470730
Remote Similarity	0.6583	NPC477175
Remote Similarity	0.6583	NPC477176
Remote Similarity	0.6581	NPC281049
Remote Similarity	0.658	NPC473218
Remote Similarity	0.658	NPC75634
Remote Similarity	0.658	NPC470702
Remote Similarity	0.6575	NPC83111
Remote Similarity	0.6574	NPC467063
Remote Similarity	0.6573	NPC477418
Remote Similarity	0.6573	NPC477420
Remote Similarity	0.6573	NPC83774
Remote Similarity	0.6573	NPC284775
Remote Similarity	0.6571	NPC91895
Remote Similarity	0.6569	NPC476219
Remote Similarity	0.6569	NPC120070
Remote Similarity	0.6562	NPC268744
Remote Similarity	0.6562	NPC293917
Remote Similarity	0.6562	NPC81535
Remote Similarity	0.6562	NPC220797
Remote Similarity	0.6562	NPC201266
Remote Similarity	0.6562	NPC153123
Remote Similarity	0.6562	NPC474318
Remote Similarity	0.6562	NPC475914
Remote Similarity	0.6562	NPC477004
Remote Similarity	0.656	NPC278434
Remote Similarity	0.6557	NPC293216
Remote Similarity	0.6556	NPC474877
Remote Similarity	0.6556	NPC475859
Remote Similarity	0.6556	NPC477177
Remote Similarity	0.6556	NPC475969
Remote Similarity	0.6552	NPC469975
Remote Similarity	0.6552	NPC470703
Remote Similarity	0.655	NPC476525
Remote Similarity	0.655	NPC266249
Remote Similarity	0.6543	NPC158055
Remote Similarity	0.6542	NPC213468
Remote Similarity	0.6542	NPC12649
Remote Similarity	0.654	NPC253987
Remote Similarity	0.6538	NPC27041
Remote Similarity	0.6535	NPC282531
Remote Similarity	0.6535	NPC472064
Remote Similarity	0.6535	NPC238457
Remote Similarity	0.6533	NPC77241
Remote Similarity	0.6533	NPC13456
Remote Similarity	0.6533	NPC269203
Remote Similarity	0.6533	NPC166209
Remote Similarity	0.6532	NPC294693
Remote Similarity	0.6529	NPC165743
Remote Similarity	0.6527	NPC77101
Remote Similarity	0.6524	NPC477979
Remote Similarity	0.6522	NPC472070
Remote Similarity	0.652	NPC251391
Remote Similarity	0.652	NPC325903
Remote Similarity	0.6512	NPC61011
Remote Similarity	0.6509	NPC161861
Remote Similarity	0.6509	NPC118940
Remote Similarity	0.6507	NPC233380
Remote Similarity	0.6502	NPC63279
Remote Similarity	0.6498	NPC474896
Remote Similarity	0.6498	NPC108011
Remote Similarity	0.6495	NPC157583
Remote Similarity	0.6495	NPC111275
Remote Similarity	0.6495	NPC14849
Remote Similarity	0.6494	NPC123839
Remote Similarity	0.6489	NPC237414
Remote Similarity	0.6488	NPC476297
Remote Similarity	0.6486	NPC474180
Remote Similarity	0.6486	NPC188821
Remote Similarity	0.6476	NPC476073

Drug Structure

NPD6210 OpenBabel08211709092D 40 43 0 0 0 0 0 0 0 0999 V2000 -0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0132 2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0878 3.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 4.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 2.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 3.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0132 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 4.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 2.5411 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 0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 1.8090 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 5.2812 -1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0878 5.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9122 5.1391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 6.0052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 1.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 1.6750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6180 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 4.4152 1.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 -1.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 -1.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 2.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4122 4.2731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4122 6.0052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0878 6.8712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 1.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 -2.6910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 12 1 0 0 0 0 4 21 2 0 0 0 0 5 8 1 0 0 0 0 5 16 2 0 0 0 0 6 9 2 0 0 0 0 6 16 1 0 0 0 0 7 10 2 0 0 0 0 7 17 1 0 0 0 0 8 18 2 0 0 0 0 9 18 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 28 2 0 0 0 0 13 32 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 22 1 0 0 0 0 15 29 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 29 1 0 0 0 0 19 20 2 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 28 1 0 0 0 0 21 32 1 0 0 0 0 22 30 2 0 0 0 0 22 31 1 0 0 0 0 23 33 2 0 0 0 0 23 34 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 32 1 0 0 0 0 25 35 2 0 0 0 0 26 36 1 0 0 0 0 26 37 1 0 0 0 0 27 38 1 0 0 0 0 29 39 1 0 0 0 0 34 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001555
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	216210
ChEBI
CAS Number

Drug Properties

Molecular Weight	471.20
ALogP	-1.5981
MLogP	3.11
XLogP	3.364
HDA	10
HBD	4
Rotatable Bonds	13
TPSA	150.22
RO5 Violation	0