NPASS drugs

Drug Information

Drug ID:	NPD7887
Drug Name:	Dabigatran Etexilate Mesylate
Molecular Formula:	C34H41N7O5.CH4O3S
Canonical SMILES:	CS(=O)(=O)O.CCCCCCOC(=O)N=C(c1ccc(cc1)NCc1nc2c(n1C)ccc(c2)C(=O)N(c1ccccn1)CCC(=O)OCC)N
Standard InCHI:	InChI=1S/C34H41N7O5.CH4O3S/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29;1-5(2,3)4/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44);1H3,(H,2,3,4)
Standard InCHIKey:	XETBXHPXHHOLOE-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7887

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	336
0.1-0.2	3226
0.2-0.3	12767
0.3-0.4	10570
0.4-0.5	1574
0.5-0.6	1764
0.6-0.7	641
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	0.7703	NPC177996
Intermediate Similarity	0.7703	NPC147983
Intermediate Similarity	0.7342	NPC243850
Intermediate Similarity	0.7232	NPC116555
Intermediate Similarity	0.7207	NPC317701
Intermediate Similarity	0.7205	NPC267811
Intermediate Similarity	0.7161	NPC116622
Intermediate Similarity	0.7103	NPC476341
Intermediate Similarity	0.7048	NPC317054
Intermediate Similarity	0.7031	NPC6865
Intermediate Similarity	0.7031	NPC153980
Intermediate Similarity	0.7013	NPC471192
Remote Similarity	0.6987	NPC72956
Remote Similarity	0.6982	NPC474916
Remote Similarity	0.6972	NPC324091
Remote Similarity	0.6968	NPC79356
Remote Similarity	0.6968	NPC102592
Remote Similarity	0.6949	NPC64216
Remote Similarity	0.6946	NPC69843
Remote Similarity	0.6926	NPC54744
Remote Similarity	0.6912	NPC17273
Remote Similarity	0.6912	NPC135601
Remote Similarity	0.6912	NPC141612
Remote Similarity	0.69	NPC478158
Remote Similarity	0.69	NPC472070
Remote Similarity	0.6897	NPC477979
Remote Similarity	0.6897	NPC478157
Remote Similarity	0.6883	NPC471194
Remote Similarity	0.6883	NPC471193
Remote Similarity	0.688	NPC281049
Remote Similarity	0.6872	NPC473376
Remote Similarity	0.6864	NPC476460
Remote Similarity	0.6857	NPC472207
Remote Similarity	0.6853	NPC282247
Remote Similarity	0.6853	NPC221100
Remote Similarity	0.6853	NPC234078
Remote Similarity	0.6838	NPC238945
Remote Similarity	0.682	NPC21429
Remote Similarity	0.6818	NPC935
Remote Similarity	0.6818	NPC267078
Remote Similarity	0.6818	NPC89987
Remote Similarity	0.681	NPC56233
Remote Similarity	0.681	NPC118940
Remote Similarity	0.6807	NPC476817
Remote Similarity	0.6802	NPC326422
Remote Similarity	0.6797	NPC123839
Remote Similarity	0.6792	NPC187145
Remote Similarity	0.679	NPC474357
Remote Similarity	0.6789	NPC99939
Remote Similarity	0.6789	NPC133003
Remote Similarity	0.6789	NPC308931
Remote Similarity	0.6784	NPC74619
Remote Similarity	0.6778	NPC19170
Remote Similarity	0.6769	NPC238457
Remote Similarity	0.6767	NPC54981
Remote Similarity	0.6762	NPC158055
Remote Similarity	0.6759	NPC16659
Remote Similarity	0.6758	NPC62749
Remote Similarity	0.6758	NPC472846
Remote Similarity	0.6743	NPC477003
Remote Similarity	0.6741	NPC245916
Remote Similarity	0.6738	NPC75634
Remote Similarity	0.6726	NPC81535
Remote Similarity	0.6722	NPC476491
Remote Similarity	0.6714	NPC478182
Remote Similarity	0.6713	NPC265710
Remote Similarity	0.671	NPC476525
Remote Similarity	0.671	NPC266249
Remote Similarity	0.6708	NPC470323
Remote Similarity	0.6697	NPC102755
Remote Similarity	0.6696	NPC472064
Remote Similarity	0.6695	NPC312942
Remote Similarity	0.6695	NPC327095
Remote Similarity	0.6694	NPC297862
Remote Similarity	0.6682	NPC40530
Remote Similarity	0.6682	NPC90415
Remote Similarity	0.6682	NPC314281
Remote Similarity	0.6682	NPC73994
Remote Similarity	0.668	NPC328924
Remote Similarity	0.6667	NPC229893
Remote Similarity	0.6667	NPC46895
Remote Similarity	0.6667	NPC40455
Remote Similarity	0.6653	NPC470731
Remote Similarity	0.6653	NPC323244
Remote Similarity	0.6653	NPC470732
Remote Similarity	0.6652	NPC74413
Remote Similarity	0.6651	NPC191415
Remote Similarity	0.6651	NPC469938
Remote Similarity	0.6651	NPC469529
Remote Similarity	0.6651	NPC114637
Remote Similarity	0.6638	NPC143977
Remote Similarity	0.6638	NPC57398
Remote Similarity	0.6638	NPC472063
Remote Similarity	0.6638	NPC71238
Remote Similarity	0.6638	NPC472062
Remote Similarity	0.6638	NPC472069
Remote Similarity	0.6625	NPC253987
Remote Similarity	0.6623	NPC121327
Remote Similarity	0.6621	NPC470205
Remote Similarity	0.6621	NPC243058
Remote Similarity	0.6615	NPC63109
Remote Similarity	0.6608	NPC67288
Remote Similarity	0.6606	NPC94752
Remote Similarity	0.6606	NPC61011
Remote Similarity	0.6606	NPC88110
Remote Similarity	0.66	NPC295452
Remote Similarity	0.66	NPC171393
Remote Similarity	0.6595	NPC54420
Remote Similarity	0.6594	NPC469308
Remote Similarity	0.6594	NPC471944
Remote Similarity	0.6591	NPC285923
Remote Similarity	0.6591	NPC203635
Remote Similarity	0.659	NPC240088
Remote Similarity	0.659	NPC473380
Remote Similarity	0.6579	NPC313421
Remote Similarity	0.6579	NPC284338
Remote Similarity	0.6571	NPC300238
Remote Similarity	0.6571	NPC293487
Remote Similarity	0.6571	NPC475969
Remote Similarity	0.6571	NPC474877
Remote Similarity	0.6571	NPC475859
Remote Similarity	0.6565	NPC193761
Remote Similarity	0.6565	NPC260900
Remote Similarity	0.6565	NPC476874
Remote Similarity	0.6564	NPC167710
Remote Similarity	0.6562	NPC314882
Remote Similarity	0.6562	NPC138370
Remote Similarity	0.656	NPC256268
Remote Similarity	0.6557	NPC478184
Remote Similarity	0.6557	NPC191382
Remote Similarity	0.6557	NPC56109
Remote Similarity	0.6545	NPC270834
Remote Similarity	0.6543	NPC24370
Remote Similarity	0.6543	NPC319232
Remote Similarity	0.6542	NPC323969
Remote Similarity	0.6538	NPC162860
Remote Similarity	0.6531	NPC470730
Remote Similarity	0.6531	NPC477175
Remote Similarity	0.6531	NPC477176
Remote Similarity	0.6531	NPC470729
Remote Similarity	0.653	NPC24864
Remote Similarity	0.6525	NPC150447
Remote Similarity	0.6525	NPC478006
Remote Similarity	0.6525	NPC471603
Remote Similarity	0.6518	NPC63279
Remote Similarity	0.6516	NPC472119
Remote Similarity	0.6516	NPC228835
Remote Similarity	0.6516	NPC186351
Remote Similarity	0.6514	NPC219848
Remote Similarity	0.6514	NPC83774
Remote Similarity	0.6513	NPC322064
Remote Similarity	0.6509	NPC470203
Remote Similarity	0.6509	NPC314648
Remote Similarity	0.6507	NPC293917
Remote Similarity	0.6504	NPC304203
Remote Similarity	0.6504	NPC477177
Remote Similarity	0.6498	NPC293216
Remote Similarity	0.6496	NPC107836
Remote Similarity	0.6496	NPC476524
Remote Similarity	0.6495	NPC478183
Remote Similarity	0.6492	NPC297642
Remote Similarity	0.6491	NPC227582
Remote Similarity	0.6491	NPC106824
Remote Similarity	0.649	NPC472260
Remote Similarity	0.649	NPC156003
Remote Similarity	0.6489	NPC473763
Remote Similarity	0.6489	NPC117244
Remote Similarity	0.6488	NPC155444
Remote Similarity	0.6486	NPC472843
Remote Similarity	0.6484	NPC12649
Remote Similarity	0.6483	NPC320968
Remote Similarity	0.6481	NPC472065
Remote Similarity	0.6481	NPC471191
Remote Similarity	0.6481	NPC314855
Remote Similarity	0.6481	NPC313345
Remote Similarity	0.6481	NPC315638
Remote Similarity	0.6481	NPC313796
Remote Similarity	0.6478	NPC165743
Remote Similarity	0.6478	NPC252338
Remote Similarity	0.6477	NPC478009
Remote Similarity	0.6477	NPC478010
Remote Similarity	0.6476	NPC202812
Remote Similarity	0.6476	NPC19692
Remote Similarity	0.6476	NPC220151
Remote Similarity	0.6473	NPC63199
Remote Similarity	0.6473	NPC196251
Remote Similarity	0.6473	NPC102338
Remote Similarity	0.6473	NPC321708
Remote Similarity	0.6473	NPC111602
Remote Similarity	0.6468	NPC151635
Remote Similarity	0.6462	NPC470204
Remote Similarity	0.646	NPC272458
Remote Similarity	0.6457	NPC476527
Remote Similarity	0.6453	NPC315545
Remote Similarity	0.6453	NPC477065
Remote Similarity	0.6453	NPC314297
Remote Similarity	0.6447	NPC472293
Remote Similarity	0.6447	NPC128244
Remote Similarity	0.6447	NPC477633
Remote Similarity	0.6447	NPC472116

Drug Structure

NPD7887 OpenBabel08211712032D 55 57 0 0 0 0 0 0 0 0999 V2000 3.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6010 -16.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2788 -14.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7350 -16.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7350 -10.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6010 -10.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8690 -10.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -10.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -9.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2709 -13.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -10.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -10.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4049 -13.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8690 -13.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6010 -11.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0029 -13.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -4.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4049 -11.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -12.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -9.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2709 -12.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -10.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5388 -12.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5388 -13.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8690 -11.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -12.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8690 -14.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -8.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1369 -11.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -6.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -8.2942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7350 -12.1244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -11.7583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -11.8153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -7.4282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -13.4334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0029 -12.1244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0029 -15.1244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1369 -10.6244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -6.5622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7350 -15.1244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.6962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1010 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1010 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1010 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1010 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1010 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -9.1603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -7.4282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -11.7583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6010 -2.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 40 1 0 0 0 0 4 6 1 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 19 1 0 0 0 0 10 21 1 0 0 0 0 11 29 2 0 0 0 0 12 15 1 0 0 0 0 12 24 2 0 0 0 0 13 16 2 0 0 0 0 13 24 1 0 0 0 0 14 17 2 0 0 0 0 14 25 1 0 0 0 0 15 26 2 0 0 0 0 16 26 1 0 0 0 0 17 28 1 0 0 0 0 18 20 1 0 0 0 0 18 31 1 0 0 0 0 19 36 2 0 0 0 0 20 41 1 0 0 0 0 21 46 1 0 0 0 0 22 25 2 0 0 0 0 22 27 1 0 0 0 0 23 30 1 0 0 0 0 23 37 1 0 0 0 0 24 32 1 0 0 0 0 25 33 1 0 0 0 0 26 37 1 0 0 0 0 27 28 2 0 0 0 0 27 38 1 0 0 0 0 28 40 1 0 0 0 0 29 36 1 0 0 0 0 29 41 1 0 0 0 0 30 38 2 0 0 0 0 30 40 1 0 0 0 0 31 42 2 0 0 0 0 31 45 1 0 0 0 0 32 35 1 0 0 0 0 32 39 2 3 0 0 0 33 41 1 0 0 0 0 33 43 2 0 0 0 0 34 39 1 0 0 0 0 34 44 2 0 0 0 0 34 46 1 0 0 0 0 35 52 1 0 0 0 0 35 53 1 0 0 0 0 37 54 1 0 0 0 0 47 51 1 0 0 0 0 48 51 1 0 0 0 0 48 55 1 0 0 0 0 49 51 2 0 0 0 0 50 51 2 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	627.32
ALogP	-2.4047
MLogP	3.88
XLogP	6.356
HDA	12
HBD	2
Rotatable Bonds	23
TPSA	154.03
RO5 Violation	3