NPASS drugs

Drug Information

Drug ID:	NPD3502
Drug Name:	N-1177-iv
Molecular Formula:	C19H23I3N2O6
Canonical SMILES:	CCOC(=O)CCCCCOC(=O)c1c(I)c(N=C(O)C)c(c(c1I)N=C(O)C)I
Standard InCHI:	InChI=1S/C19H23I3N2O6/c1-4-29-12(27)8-6-5-7-9-30-19(28)13-14(20)17(23-10(2)25)16(22)18(15(13)21)24-11(3)26/h4-9H2,1-3H3,(H,23,25)(H,24,26)
Standard InCHIKey:	NRZZLYODXDSLEK-UHFFFAOYSA-N
Max Developmental Stage:	Discovery
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3502

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	106
0.1-0.2	812
0.2-0.3	4114
0.3-0.4	9534
0.4-0.5	13625
0.5-0.6	2575
0.6-0.7	121
0.7-0.8	2
0.8-0.85	1
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	0.8261	NPC315224
Intermediate Similarity	0.7143	NPC205946
Intermediate Similarity	0.7007	NPC229353
Remote Similarity	0.6993	NPC122235
Remote Similarity	0.695	NPC226794
Remote Similarity	0.6913	NPC319645
Remote Similarity	0.6908	NPC323798
Remote Similarity	0.66	NPC173295
Remote Similarity	0.6579	NPC181527
Remote Similarity	0.6529	NPC315631
Remote Similarity	0.6515	NPC474365
Remote Similarity	0.6515	NPC301943
Remote Similarity	0.6506	NPC314861
Remote Similarity	0.6497	NPC259678
Remote Similarity	0.6463	NPC27904
Remote Similarity	0.6462	NPC35448
Remote Similarity	0.6462	NPC78701
Remote Similarity	0.6443	NPC314098
Remote Similarity	0.6434	NPC130931
Remote Similarity	0.6434	NPC150323
Remote Similarity	0.6412	NPC146351
Remote Similarity	0.6405	NPC159722
Remote Similarity	0.6405	NPC287358
Remote Similarity	0.6387	NPC314113
Remote Similarity	0.6385	NPC92754
Remote Similarity	0.6385	NPC276775
Remote Similarity	0.6385	NPC249912
Remote Similarity	0.6352	NPC315829
Remote Similarity	0.6336	NPC225060
Remote Similarity	0.6327	NPC4974
Remote Similarity	0.6316	NPC253476
Remote Similarity	0.6304	NPC476003
Remote Similarity	0.6296	NPC269457
Remote Similarity	0.6289	NPC478039
Remote Similarity	0.6288	NPC325497
Remote Similarity	0.6286	NPC153053
Remote Similarity	0.6284	NPC314278
Remote Similarity	0.6277	NPC17417
Remote Similarity	0.6277	NPC469636
Remote Similarity	0.6277	NPC10251
Remote Similarity	0.6259	NPC321852
Remote Similarity	0.6258	NPC471316
Remote Similarity	0.6257	NPC191310
Remote Similarity	0.625	NPC470392
Remote Similarity	0.6241	NPC70624
Remote Similarity	0.6233	NPC26285
Remote Similarity	0.6232	NPC196246
Remote Similarity	0.6232	NPC214067
Remote Similarity	0.6232	NPC251854
Remote Similarity	0.6232	NPC93084
Remote Similarity	0.6231	NPC130398
Remote Similarity	0.6218	NPC472243
Remote Similarity	0.6216	NPC325013
Remote Similarity	0.6207	NPC476183
Remote Similarity	0.6204	NPC56493
Remote Similarity	0.62	NPC101372
Remote Similarity	0.6194	NPC316574
Remote Similarity	0.619	NPC189116
Remote Similarity	0.6187	NPC305912
Remote Similarity	0.6187	NPC1082
Remote Similarity	0.6187	NPC260818
Remote Similarity	0.6185	NPC84347
Remote Similarity	0.6184	NPC23908
Remote Similarity	0.6184	NPC313466
Remote Similarity	0.6176	NPC470971
Remote Similarity	0.617	NPC474363
Remote Similarity	0.6165	NPC118343
Remote Similarity	0.6165	NPC203925
Remote Similarity	0.6164	NPC476281
Remote Similarity	0.6164	NPC476184
Remote Similarity	0.6164	NPC314186
Remote Similarity	0.6159	NPC474364
Remote Similarity	0.6149	NPC317758
Remote Similarity	0.6143	NPC82899
Remote Similarity	0.6143	NPC270699
Remote Similarity	0.6139	NPC472241
Remote Similarity	0.6131	NPC119271
Remote Similarity	0.6131	NPC475983
Remote Similarity	0.6125	NPC472242
Remote Similarity	0.6122	NPC160493
Remote Similarity	0.6119	NPC42211
Remote Similarity	0.6115	NPC174099
Remote Similarity	0.6115	NPC314252
Remote Similarity	0.6115	NPC242933
Remote Similarity	0.6115	NPC181526
Remote Similarity	0.6108	NPC63210
Remote Similarity	0.6108	NPC243673
Remote Similarity	0.6108	NPC97380
Remote Similarity	0.6108	NPC148468
Remote Similarity	0.6108	NPC310403
Remote Similarity	0.6108	NPC263709
Remote Similarity	0.6093	NPC150863
Remote Similarity	0.6089	NPC90415
Remote Similarity	0.6089	NPC194040
Remote Similarity	0.6087	NPC108847
Remote Similarity	0.6081	NPC476278
Remote Similarity	0.6081	NPC2982
Remote Similarity	0.608	NPC475685
Remote Similarity	0.6076	NPC43477
Remote Similarity	0.6074	NPC188895
Remote Similarity	0.6057	NPC9475
Remote Similarity	0.6056	NPC307651
Remote Similarity	0.6043	NPC85493
Remote Similarity	0.604	NPC476241
Remote Similarity	0.604	NPC476260
Remote Similarity	0.6036	NPC199737
Remote Similarity	0.6034	NPC95412
Remote Similarity	0.6028	NPC474314
Remote Similarity	0.6026	NPC199738
Remote Similarity	0.6026	NPC210950
Remote Similarity	0.6024	NPC114808
Remote Similarity	0.6024	NPC161827
Remote Similarity	0.6023	NPC182131
Remote Similarity	0.6014	NPC210092
Remote Similarity	0.6013	NPC316746
Remote Similarity	0.6012	NPC83241
Remote Similarity	0.6011	NPC243058
Remote Similarity	0.6	NPC476125
Remote Similarity	0.6	NPC314287
Remote Similarity	0.6	NPC8467
Remote Similarity	0.6	NPC169328
Remote Similarity	0.6	NPC476179
Remote Similarity	0.6	NPC472244
Remote Similarity	0.6	NPC470343
Remote Similarity	0.5986	NPC80150
Remote Similarity	0.5986	NPC190663
Remote Similarity	0.5986	NPC161611
Remote Similarity	0.5986	NPC272524
Remote Similarity	0.5986	NPC128368
Remote Similarity	0.5985	NPC31786
Remote Similarity	0.5978	NPC315934
Remote Similarity	0.5978	NPC477392
Remote Similarity	0.5978	NPC203635
Remote Similarity	0.5978	NPC471742
Remote Similarity	0.5976	NPC231862
Remote Similarity	0.5975	NPC316202
Remote Similarity	0.5969	NPC313796
Remote Similarity	0.5969	NPC315638
Remote Similarity	0.5969	NPC313345
Remote Similarity	0.5969	NPC314855
Remote Similarity	0.5965	NPC470069
Remote Similarity	0.5965	NPC52059
Remote Similarity	0.5959	NPC310467
Remote Similarity	0.5957	NPC474157
Remote Similarity	0.5956	NPC70340
Remote Similarity	0.5952	NPC153694
Remote Similarity	0.5952	NPC211525
Remote Similarity	0.5948	NPC280807
Remote Similarity	0.5948	NPC314431
Remote Similarity	0.5948	NPC472245
Remote Similarity	0.5946	NPC259791
Remote Similarity	0.5946	NPC476206
Remote Similarity	0.5946	NPC476129
Remote Similarity	0.5946	NPC476205
Remote Similarity	0.5946	NPC476212
Remote Similarity	0.5946	NPC476257
Remote Similarity	0.5946	NPC476256
Remote Similarity	0.5946	NPC476207
Remote Similarity	0.5944	NPC477391
Remote Similarity	0.5944	NPC132751
Remote Similarity	0.5941	NPC476750
Remote Similarity	0.5939	NPC314223
Remote Similarity	0.5938	NPC314297
Remote Similarity	0.5938	NPC315545
Remote Similarity	0.5932	NPC256268
Remote Similarity	0.5929	NPC265407
Remote Similarity	0.5929	NPC83628
Remote Similarity	0.5915	NPC158282
Remote Similarity	0.5914	NPC476218
Remote Similarity	0.5914	NPC108804
Remote Similarity	0.5912	NPC288854
Remote Similarity	0.5912	NPC89886
Remote Similarity	0.5903	NPC474685
Remote Similarity	0.5901	NPC308197
Remote Similarity	0.5897	NPC169766
Remote Similarity	0.5894	NPC474926
Remote Similarity	0.5893	NPC36836
Remote Similarity	0.5893	NPC63370
Remote Similarity	0.589	NPC470579
Remote Similarity	0.5886	NPC281104
Remote Similarity	0.5882	NPC296712
Remote Similarity	0.5879	NPC473815
Remote Similarity	0.5878	NPC478016
Remote Similarity	0.5878	NPC478014
Remote Similarity	0.5878	NPC478015
Remote Similarity	0.5876	NPC219848
Remote Similarity	0.5874	NPC273814
Remote Similarity	0.5867	NPC244856
Remote Similarity	0.5867	NPC472703
Remote Similarity	0.5866	NPC270301
Remote Similarity	0.5864	NPC190945
Remote Similarity	0.5855	NPC124776
Remote Similarity	0.5848	NPC253667
Remote Similarity	0.5848	NPC35510
Remote Similarity	0.5848	NPC57105
Remote Similarity	0.5846	NPC314834
Remote Similarity	0.5846	NPC220893
Remote Similarity	0.5846	NPC173443
Remote Similarity	0.5845	NPC210089
Remote Similarity	0.5838	NPC306644

Drug Structure

NPD3502 OpenBabel08211703112D 32 32 0 0 0 0 0 0 0 0999 V2000 0.0000 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 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 0.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 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 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 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 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 9 30 1 0 0 0 0 10 23 2 3 0 0 0 10 25 1 0 0 0 0 11 24 2 3 0 0 0 11 26 1 0 0 0 0 12 27 2 0 0 0 0 12 29 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 18 2 0 0 0 0 15 21 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 28 2 0 0 0 0 19 30 1 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001353
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	755.87
ALogP	3.4698
MLogP	2.34
XLogP	5.28
HDA	8
HBD	2
Rotatable Bonds	20
TPSA	117.78
RO5 Violation	2