NPASS drugs

Drug Information

Drug ID:	NPD4507
Drug Name:	trombodipine
Molecular Formula:	C21H24N2O7S
Canonical SMILES:	CCOC(=O)C1=C(C)NC(=C(C1C)C(=O)OCCN1C(=O)c2c(S1(=O)=O)cccc2)C
Standard InCHI:	InChI=1S/C21H24N2O7S/c1-5-29-20(25)17-12(2)18(14(4)22-13(17)3)21(26)30-11-10-23-19(24)15-8-6-7-9-16(15)31(23,27)28/h6-9,12,22H,5,10-11H2,1-4H3
Standard InCHIKey:	MCNAAGLIGWJLQX-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4507

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	134
0.1-0.2	1036
0.2-0.3	4649
0.3-0.4	10973
0.4-0.5	12481
0.5-0.6	1544
0.6-0.7	72
0.7-0.8	1
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	0.7203	NPC181390
Remote Similarity	0.6982	NPC36836
Remote Similarity	0.6982	NPC63370
Remote Similarity	0.6647	NPC314223
Remote Similarity	0.6585	NPC319645
Remote Similarity	0.645	NPC313850
Remote Similarity	0.6415	NPC322433
Remote Similarity	0.6391	NPC190945
Remote Similarity	0.6369	NPC26285
Remote Similarity	0.6335	NPC165726
Remote Similarity	0.6335	NPC213969
Remote Similarity	0.627	NPC186669
Remote Similarity	0.6228	NPC77992
Remote Similarity	0.622	NPC32858
Remote Similarity	0.622	NPC194857
Remote Similarity	0.6207	NPC473329
Remote Similarity	0.6205	NPC173295
Remote Similarity	0.6183	NPC14849
Remote Similarity	0.618	NPC123241
Remote Similarity	0.6162	NPC328611
Remote Similarity	0.6162	NPC248862
Remote Similarity	0.615	NPC147298
Remote Similarity	0.615	NPC131450
Remote Similarity	0.615	NPC182057
Remote Similarity	0.6145	NPC316104
Remote Similarity	0.6145	NPC162417
Remote Similarity	0.614	NPC477217
Remote Similarity	0.614	NPC201244
Remote Similarity	0.6138	NPC159963
Remote Similarity	0.6133	NPC189116
Remote Similarity	0.6131	NPC281104
Remote Similarity	0.6129	NPC475427
Remote Similarity	0.6118	NPC471164
Remote Similarity	0.6114	NPC214239
Remote Similarity	0.6111	NPC73644
Remote Similarity	0.6111	NPC474058
Remote Similarity	0.6098	NPC179224
Remote Similarity	0.6095	NPC238412
Remote Similarity	0.6094	NPC14994
Remote Similarity	0.6077	NPC293458
Remote Similarity	0.6074	NPC239990
Remote Similarity	0.6074	NPC71933
Remote Similarity	0.6074	NPC105114
Remote Similarity	0.6074	NPC89923
Remote Similarity	0.6074	NPC152850
Remote Similarity	0.6069	NPC135121
Remote Similarity	0.6064	NPC475094
Remote Similarity	0.6064	NPC6974
Remote Similarity	0.6061	NPC126458
Remote Similarity	0.6056	NPC154478
Remote Similarity	0.6056	NPC193410
Remote Similarity	0.6053	NPC314659
Remote Similarity	0.6048	NPC266425
Remote Similarity	0.6043	NPC203202
Remote Similarity	0.6043	NPC264482
Remote Similarity	0.6037	NPC122235
Remote Similarity	0.6034	NPC84317
Remote Similarity	0.6034	NPC246412
Remote Similarity	0.6033	NPC223595
Remote Similarity	0.6033	NPC167724
Remote Similarity	0.6033	NPC224970
Remote Similarity	0.6026	NPC55529
Remote Similarity	0.6023	NPC43477
Remote Similarity	0.6022	NPC248117
Remote Similarity	0.6022	NPC177261
Remote Similarity	0.6021	NPC97584
Remote Similarity	0.6012	NPC136453
Remote Similarity	0.6011	NPC469903
Remote Similarity	0.6	NPC13470
Remote Similarity	0.6	NPC194562
Remote Similarity	0.6	NPC25401
Remote Similarity	0.6	NPC61013
Remote Similarity	0.6	NPC197335
Remote Similarity	0.599	NPC235194
Remote Similarity	0.5989	NPC286551
Remote Similarity	0.5988	NPC226794
Remote Similarity	0.5988	NPC52748
Remote Similarity	0.5979	NPC316405
Remote Similarity	0.5979	NPC99043
Remote Similarity	0.5979	NPC218594
Remote Similarity	0.5967	NPC469901
Remote Similarity	0.5966	NPC7817
Remote Similarity	0.5966	NPC475168
Remote Similarity	0.5964	NPC157311
Remote Similarity	0.5956	NPC113056
Remote Similarity	0.5956	NPC138293
Remote Similarity	0.5955	NPC470902
Remote Similarity	0.5952	NPC471197
Remote Similarity	0.5951	NPC285192
Remote Similarity	0.5951	NPC474847
Remote Similarity	0.5951	NPC472165
Remote Similarity	0.5943	NPC471821
Remote Similarity	0.5943	NPC324445
Remote Similarity	0.5943	NPC478039
Remote Similarity	0.5943	NPC471820
Remote Similarity	0.5941	NPC477557
Remote Similarity	0.5941	NPC470884
Remote Similarity	0.5941	NPC122553
Remote Similarity	0.5941	NPC92784
Remote Similarity	0.5941	NPC98424
Remote Similarity	0.5941	NPC178662
Remote Similarity	0.5941	NPC476133
Remote Similarity	0.5939	NPC81092
Remote Similarity	0.5939	NPC103605
Remote Similarity	0.5938	NPC279385
Remote Similarity	0.5938	NPC179605
Remote Similarity	0.5936	NPC285622
Remote Similarity	0.593	NPC161069
Remote Similarity	0.5928	NPC207428
Remote Similarity	0.5928	NPC8761
Remote Similarity	0.5928	NPC246079
Remote Similarity	0.5928	NPC44805
Remote Similarity	0.5924	NPC471198
Remote Similarity	0.5909	NPC283783
Remote Similarity	0.5907	NPC322621
Remote Similarity	0.5904	NPC69496
Remote Similarity	0.5901	NPC103292
Remote Similarity	0.5893	NPC245836
Remote Similarity	0.5893	NPC233910
Remote Similarity	0.5892	NPC279527
Remote Similarity	0.5892	NPC214960
Remote Similarity	0.5879	NPC469902
Remote Similarity	0.5872	NPC269398
Remote Similarity	0.5872	NPC263493
Remote Similarity	0.5862	NPC209509
Remote Similarity	0.5862	NPC478040
Remote Similarity	0.5862	NPC474974
Remote Similarity	0.5862	NPC308197
Remote Similarity	0.5862	NPC471680
Remote Similarity	0.5862	NPC322878
Remote Similarity	0.586	NPC470971
Remote Similarity	0.586	NPC66490
Remote Similarity	0.5858	NPC253476
Remote Similarity	0.5854	NPC79698
Remote Similarity	0.5848	NPC287358
Remote Similarity	0.5848	NPC307682
Remote Similarity	0.5833	NPC473962
Remote Similarity	0.5829	NPC262077
Remote Similarity	0.5828	NPC254698
Remote Similarity	0.5824	NPC470441
Remote Similarity	0.5822	NPC256452
Remote Similarity	0.582	NPC477462
Remote Similarity	0.582	NPC469726
Remote Similarity	0.582	NPC329338
Remote Similarity	0.5819	NPC2501
Remote Similarity	0.5813	NPC220698
Remote Similarity	0.581	NPC473341
Remote Similarity	0.581	NPC122590
Remote Similarity	0.581	NPC243756
Remote Similarity	0.5805	NPC476978
Remote Similarity	0.5795	NPC138775
Remote Similarity	0.5789	NPC471265
Remote Similarity	0.5789	NPC476198
Remote Similarity	0.5789	NPC471264
Remote Similarity	0.5787	NPC473298
Remote Similarity	0.5787	NPC242000
Remote Similarity	0.5786	NPC14672
Remote Similarity	0.5786	NPC315276
Remote Similarity	0.5786	NPC285926
Remote Similarity	0.578	NPC242933
Remote Similarity	0.5778	NPC122106
Remote Similarity	0.5778	NPC473002
Remote Similarity	0.5776	NPC177684
Remote Similarity	0.5776	NPC291962
Remote Similarity	0.5775	NPC473000
Remote Similarity	0.5771	NPC313867
Remote Similarity	0.5771	NPC5620
Remote Similarity	0.5771	NPC316008
Remote Similarity	0.5769	NPC269340
Remote Similarity	0.5767	NPC73280
Remote Similarity	0.5763	NPC473541
Remote Similarity	0.5763	NPC105717
Remote Similarity	0.5761	NPC201424
Remote Similarity	0.5759	NPC33742
Remote Similarity	0.5758	NPC474479
Remote Similarity	0.5758	NPC472244
Remote Similarity	0.5758	NPC470343
Remote Similarity	0.5753	NPC253738
Remote Similarity	0.5752	NPC473498
Remote Similarity	0.5749	NPC209389
Remote Similarity	0.5747	NPC468984
Remote Similarity	0.5747	NPC77905
Remote Similarity	0.5747	NPC57976
Remote Similarity	0.5741	NPC161956
Remote Similarity	0.5741	NPC200964
Remote Similarity	0.5741	NPC258531
Remote Similarity	0.5741	NPC112373
Remote Similarity	0.5739	NPC314358
Remote Similarity	0.5732	NPC474082
Remote Similarity	0.5732	NPC175726
Remote Similarity	0.573	NPC471053
Remote Similarity	0.573	NPC471052
Remote Similarity	0.573	NPC471051
Remote Similarity	0.5728	NPC473239
Remote Similarity	0.5724	NPC275467
Remote Similarity	0.5722	NPC182131
Remote Similarity	0.5714	NPC314388
Remote Similarity	0.5714	NPC187231
Remote Similarity	0.5714	NPC161827
Remote Similarity	0.5714	NPC87391

Drug Structure

NPD4507 OpenBabel08211705262D 32 34 0 0 1 0 0 0 0 0999 V2000 -5.3007 -3.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 -1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1667 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3007 -2.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 -1.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -1.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 -0.5055 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.3007 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3007 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1667 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 1.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 0.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0169 2.3794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0327 -0.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 -1.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 -0.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -0.9511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1667 -1.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 -0.0055 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 -4.4347 2.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 29 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 15 2 0 0 0 0 9 16 2 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 11 30 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 17 2 0 0 0 0 13 22 1 0 0 0 0 14 18 2 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 31 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 23 1 0 0 0 0 19 24 2 0 0 0 0 20 25 2 0 0 0 0 20 29 1 0 0 0 0 21 26 2 0 0 0 0 21 30 1 0 0 0 0 22 32 1 0 0 0 0 23 31 1 0 0 0 0 27 31 2 0 0 0 0 28 31 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003331
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	448.13
ALogP	-0.3517
MLogP	2.67
XLogP	3.21
HDA	9
HBD	1
Rotatable Bonds	12
TPSA	127.46
RO5 Violation	0