NPASS drugs

Drug Information

Drug ID:	NPD7973
Drug Name:	thrombin inhibitor, Conjuchem
Molecular Formula:	C35H52N6O8S
Canonical SMILES:	C[C@@H]1CCC([C@H](C1)C(=NCCCCCC(=O)OC1C(=O)CCC1=O)O)C(=O)[C@@H](NS(=O)(=O)c1cccc2c1NCC(C2)C)CCCNC(=N)N
Standard InCHI:	InChI=1S/C35H52N6O8S/c1-21-12-13-24(25(19-21)34(46)38-16-5-3-4-11-30(44)49-33-27(42)14-15-28(33)43)32(45)26(9-7-17-39-35(36)37)41-50(47,48)29-10-6-8-23-18-22(2)20-40-31(23)29/h6,8,10,21-22,24-26,33,40-41H,3-5,7,9,11-20H2,1-2H3,(H,38,46)(H4,36,37,39)/t21-,22?,24?,25+,26+/m1/s1
Standard InCHIKey:	QSNBTWPNEMJWBX-ITXLLDMCSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7973

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	170
0.1-0.2	957
0.2-0.3	3705
0.3-0.4	17961
0.4-0.5	6083
0.5-0.6	1905
0.6-0.7	109
0.7-0.8	0
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
Remote Similarity	0.6567	NPC285622
Remote Similarity	0.6432	NPC210377
Remote Similarity	0.6432	NPC5719
Remote Similarity	0.6432	NPC22883
Remote Similarity	0.6432	NPC217804
Remote Similarity	0.6425	NPC300443
Remote Similarity	0.64	NPC15068
Remote Similarity	0.6396	NPC62104
Remote Similarity	0.6396	NPC24617
Remote Similarity	0.6396	NPC1390
Remote Similarity	0.6382	NPC472121
Remote Similarity	0.6378	NPC473297
Remote Similarity	0.6368	NPC63040
Remote Similarity	0.6364	NPC114806
Remote Similarity	0.6348	NPC64216
Remote Similarity	0.6335	NPC314114
Remote Similarity	0.63	NPC282339
Remote Similarity	0.63	NPC99632
Remote Similarity	0.628	NPC218594
Remote Similarity	0.628	NPC99043
Remote Similarity	0.6257	NPC314835
Remote Similarity	0.6239	NPC54744
Remote Similarity	0.6226	NPC472323
Remote Similarity	0.6224	NPC286551
Remote Similarity	0.621	NPC313985
Remote Similarity	0.621	NPC249150
Remote Similarity	0.621	NPC195461
Remote Similarity	0.621	NPC81654
Remote Similarity	0.621	NPC79129
Remote Similarity	0.621	NPC49196
Remote Similarity	0.6209	NPC52262
Remote Similarity	0.6201	NPC281049
Remote Similarity	0.62	NPC36495
Remote Similarity	0.6184	NPC203202
Remote Similarity	0.6184	NPC264482
Remote Similarity	0.6176	NPC224970
Remote Similarity	0.6176	NPC223595
Remote Similarity	0.6176	NPC167724
Remote Similarity	0.6169	NPC248117
Remote Similarity	0.6158	NPC52059
Remote Similarity	0.6158	NPC470069
Remote Similarity	0.6154	NPC476874
Remote Similarity	0.6147	NPC90967
Remote Similarity	0.6124	NPC6974
Remote Similarity	0.6123	NPC475778
Remote Similarity	0.6121	NPC2395
Remote Similarity	0.6121	NPC175474
Remote Similarity	0.6119	NPC50503
Remote Similarity	0.6119	NPC193410
Remote Similarity	0.6111	NPC235885
Remote Similarity	0.6106	NPC234999
Remote Similarity	0.6105	NPC287358
Remote Similarity	0.6096	NPC471741
Remote Similarity	0.6093	NPC473298
Remote Similarity	0.6093	NPC61332
Remote Similarity	0.6093	NPC240130
Remote Similarity	0.6089	NPC472102
Remote Similarity	0.6089	NPC309531
Remote Similarity	0.6089	NPC474058
Remote Similarity	0.6089	NPC225319
Remote Similarity	0.6087	NPC21752
Remote Similarity	0.6087	NPC276993
Remote Similarity	0.6087	NPC471197
Remote Similarity	0.6087	NPC210415
Remote Similarity	0.6087	NPC293255
Remote Similarity	0.6087	NPC477937
Remote Similarity	0.6087	NPC181138
Remote Similarity	0.6087	NPC298851
Remote Similarity	0.6085	NPC97584
Remote Similarity	0.6083	NPC302715
Remote Similarity	0.6075	NPC14994
Remote Similarity	0.6075	NPC181928
Remote Similarity	0.607	NPC211525
Remote Similarity	0.607	NPC104345
Remote Similarity	0.607	NPC153694
Remote Similarity	0.607	NPC61013
Remote Similarity	0.6061	NPC471198
Remote Similarity	0.6059	NPC176983
Remote Similarity	0.6056	NPC307396
Remote Similarity	0.6055	NPC34717
Remote Similarity	0.6049	NPC278887
Remote Similarity	0.6049	NPC279527
Remote Similarity	0.6049	NPC214960
Remote Similarity	0.6043	NPC125597
Remote Similarity	0.604	NPC243673
Remote Similarity	0.604	NPC97380
Remote Similarity	0.604	NPC148468
Remote Similarity	0.604	NPC471527
Remote Similarity	0.604	NPC310403
Remote Similarity	0.604	NPC63210
Remote Similarity	0.604	NPC263709
Remote Similarity	0.6038	NPC477159
Remote Similarity	0.6035	NPC191817
Remote Similarity	0.6035	NPC475359
Remote Similarity	0.6028	NPC282092
Remote Similarity	0.6027	NPC473376
Remote Similarity	0.6021	NPC132636
Remote Similarity	0.602	NPC264589
Remote Similarity	0.602	NPC105717
Remote Similarity	0.6019	NPC11149
Remote Similarity	0.6018	NPC471950
Remote Similarity	0.6018	NPC471945
Remote Similarity	0.6018	NPC470491
Remote Similarity	0.6018	NPC475259
Remote Similarity	0.601	NPC68650
Remote Similarity	0.6009	NPC474116
Remote Similarity	0.6	NPC475559
Remote Similarity	0.6	NPC311330
Remote Similarity	0.6	NPC186669
Remote Similarity	0.5991	NPC471951
Remote Similarity	0.5991	NPC82070
Remote Similarity	0.5991	NPC475962
Remote Similarity	0.5991	NPC478158
Remote Similarity	0.5991	NPC471946
Remote Similarity	0.5991	NPC25401
Remote Similarity	0.5991	NPC475489
Remote Similarity	0.599	NPC472118
Remote Similarity	0.5983	NPC473317
Remote Similarity	0.5981	NPC13367
Remote Similarity	0.5981	NPC329338
Remote Similarity	0.5981	NPC469726
Remote Similarity	0.5981	NPC472209
Remote Similarity	0.598	NPC471051
Remote Similarity	0.598	NPC471052
Remote Similarity	0.598	NPC293458
Remote Similarity	0.598	NPC473341
Remote Similarity	0.598	NPC471053
Remote Similarity	0.5977	NPC263117
Remote Similarity	0.5977	NPC242872
Remote Similarity	0.5977	NPC125181
Remote Similarity	0.5974	NPC476114
Remote Similarity	0.5972	NPC219336
Remote Similarity	0.5972	NPC284706
Remote Similarity	0.5971	NPC472114
Remote Similarity	0.5971	NPC472115
Remote Similarity	0.5962	NPC159963
Remote Similarity	0.5959	NPC263493
Remote Similarity	0.5959	NPC269398
Remote Similarity	0.5955	NPC245916
Remote Similarity	0.5952	NPC476441
Remote Similarity	0.5951	NPC138293
Remote Similarity	0.5951	NPC113056
Remote Similarity	0.5949	NPC5620
Remote Similarity	0.5949	NPC209509
Remote Similarity	0.5945	NPC474059
Remote Similarity	0.5943	NPC15840
Remote Similarity	0.5943	NPC469896
Remote Similarity	0.5941	NPC93343
Remote Similarity	0.5938	NPC162730
Remote Similarity	0.5933	NPC96901
Remote Similarity	0.5933	NPC476425
Remote Similarity	0.5932	NPC475271
Remote Similarity	0.5931	NPC478157
Remote Similarity	0.5931	NPC315368
Remote Similarity	0.5929	NPC470490
Remote Similarity	0.5928	NPC302548
Remote Similarity	0.5928	NPC316202
Remote Similarity	0.5926	NPC94862
Remote Similarity	0.5924	NPC183662
Remote Similarity	0.5924	NPC15573
Remote Similarity	0.5924	NPC217372
Remote Similarity	0.592	NPC478076
Remote Similarity	0.5918	NPC472103
Remote Similarity	0.5917	NPC276430
Remote Similarity	0.5915	NPC473404
Remote Similarity	0.5913	NPC87856
Remote Similarity	0.5912	NPC310467
Remote Similarity	0.5911	NPC477179
Remote Similarity	0.5911	NPC123241
Remote Similarity	0.5911	NPC222029
Remote Similarity	0.5911	NPC113946
Remote Similarity	0.5909	NPC221687
Remote Similarity	0.5907	NPC163392
Remote Similarity	0.5907	NPC239762
Remote Similarity	0.5907	NPC469460
Remote Similarity	0.5905	NPC248862
Remote Similarity	0.5905	NPC203614
Remote Similarity	0.5903	NPC323927
Remote Similarity	0.5903	NPC470488
Remote Similarity	0.5902	NPC286871
Remote Similarity	0.5901	NPC52557
Remote Similarity	0.5899	NPC316405
Remote Similarity	0.5899	NPC111602
Remote Similarity	0.5899	NPC196251
Remote Similarity	0.5899	NPC63199
Remote Similarity	0.5899	NPC102338
Remote Similarity	0.5899	NPC102959
Remote Similarity	0.5897	NPC52254
Remote Similarity	0.5892	NPC89987
Remote Similarity	0.5891	NPC161827
Remote Similarity	0.5885	NPC254850
Remote Similarity	0.5885	NPC477178
Remote Similarity	0.5885	NPC477181
Remote Similarity	0.5885	NPC477180
Remote Similarity	0.5882	NPC267926
Remote Similarity	0.588	NPC235684
Remote Similarity	0.5876	NPC243162
Remote Similarity	0.5872	NPC472112
Remote Similarity	0.5872	NPC329858
Remote Similarity	0.5872	NPC60516

Drug Structure

NPD7973 OpenBabel08211712032D 57 60 0 0 1 0 0 0 0 0999 V2000 4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.7321 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 9.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7321 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 13.0388 3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0388 2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8660 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 4.0000 1.7321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0878 3.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0878 1.7891 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 10.0000 1.7321 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 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -4.3301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7788 4.3581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7788 0.8380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -5.1962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -6.0622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -5.1962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 11 1 0 0 0 0 5 16 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 8 23 1 0 0 0 0 10 29 2 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 21 1 1 1 0 0 0 23 31 2 0 0 0 0 24 25 1 0 0 0 0 24 32 1 0 0 0 0 25 34 1 6 0 0 0 26 9 1 6 0 0 0 26 32 1 0 0 0 0 26 41 1 0 0 0 0 27 33 1 0 0 0 0 27 42 2 0 0 0 0 28 33 1 0 0 0 0 28 43 2 0 0 0 0 29 31 1 0 0 0 0 29 50 1 0 0 0 0 30 44 2 0 0 0 0 30 49 1 0 0 0 0 31 40 1 0 0 0 0 32 45 2 0 0 0 0 33 49 1 0 0 0 0 34 38 2 3 0 0 0 34 46 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 35 39 1 0 0 0 0 36 51 1 0 0 0 0 37 52 1 0 0 0 0 37 53 1 0 0 0 0 39 54 1 0 0 0 0 40 55 1 0 0 0 0 41 50 1 0 0 0 0 41 56 1 0 0 0 0 46 57 1 0 0 0 0 47 50 2 0 0 0 0 48 50 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013428
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	716.36
ALogP	-3.7575
MLogP	3.66
XLogP	3.067
HDA	14
HBD	6
Rotatable Bonds	23
TPSA	238.58
RO5 Violation	3