NPASS drugs

Drug Information

Drug ID:	NPD661
Drug Name:
Molecular Formula:	C11H9I3N2O4
Canonical SMILES:	[O-]C(=Nc1c(I)c(N=C(O)C)c(c(c1I)C(=O)O)I)C
Standard InCHI:	InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)/p-1
Standard InCHIKey:	YVPYQUNUQOZFHG-UHFFFAOYSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD661

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	114
0.1-0.2	1121
0.2-0.3	5605
0.3-0.4	10834
0.4-0.5	11681
0.5-0.6	1438
0.6-0.7	88
0.7-0.8	8
0.8-0.85	0
0.85-0.9	1
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
High Similarity	0.8992	NPC315224
Intermediate Similarity	0.7786	NPC205946
Intermediate Similarity	0.7656	NPC229353
Intermediate Similarity	0.7483	NPC323798
Intermediate Similarity	0.7133	NPC181527
Intermediate Similarity	0.7027	NPC259678
Intermediate Similarity	0.7015	NPC150323
Intermediate Similarity	0.7015	NPC130931
Intermediate Similarity	0.7	NPC314098
Remote Similarity	0.6944	NPC159722
Remote Similarity	0.6867	NPC315829
Remote Similarity	0.6853	NPC253476
Remote Similarity	0.6835	NPC314278
Remote Similarity	0.6752	NPC27904
Remote Similarity	0.6712	NPC316574
Remote Similarity	0.6691	NPC226794
Remote Similarity	0.6622	NPC314252
Remote Similarity	0.6622	NPC181526
Remote Similarity	0.6604	NPC475983
Remote Similarity	0.6579	NPC478039
Remote Similarity	0.6577	NPC43477
Remote Similarity	0.6571	NPC317758
Remote Similarity	0.651	NPC242933
Remote Similarity	0.651	NPC472243
Remote Similarity	0.6506	NPC315631
Remote Similarity	0.6503	NPC122235
Remote Similarity	0.646	NPC189116
Remote Similarity	0.6424	NPC472241
Remote Similarity	0.6405	NPC472242
Remote Similarity	0.6376	NPC287358
Remote Similarity	0.6369	NPC256268
Remote Similarity	0.6351	NPC173295
Remote Similarity	0.6349	NPC253423
Remote Similarity	0.6333	NPC319645
Remote Similarity	0.6331	NPC319950
Remote Similarity	0.631	NPC219848
Remote Similarity	0.6299	NPC229242
Remote Similarity	0.6296	NPC199737
Remote Similarity	0.628	NPC182131
Remote Similarity	0.6276	NPC150863
Remote Similarity	0.627	NPC61944
Remote Similarity	0.6268	NPC2982
Remote Similarity	0.6267	NPC43218
Remote Similarity	0.626	NPC62765
Remote Similarity	0.6257	NPC243058
Remote Similarity	0.625	NPC217621
Remote Similarity	0.625	NPC12730
Remote Similarity	0.6242	NPC241392
Remote Similarity	0.6235	NPC475685
Remote Similarity	0.6234	NPC314186
Remote Similarity	0.6221	NPC203635
Remote Similarity	0.6207	NPC307437
Remote Similarity	0.6207	NPC58827
Remote Similarity	0.6207	NPC72473
Remote Similarity	0.6197	NPC27581
Remote Similarity	0.619	NPC316746
Remote Similarity	0.6185	NPC132751
Remote Similarity	0.6181	NPC4974
Remote Similarity	0.6181	NPC472244
Remote Similarity	0.6181	NPC474926
Remote Similarity	0.6181	NPC470343
Remote Similarity	0.6178	NPC237649
Remote Similarity	0.6178	NPC300596
Remote Similarity	0.6165	NPC37584
Remote Similarity	0.6154	NPC25458
Remote Similarity	0.6154	NPC304873
Remote Similarity	0.6154	NPC284477
Remote Similarity	0.6149	NPC288854
Remote Similarity	0.6149	NPC90415
Remote Similarity	0.6144	NPC316202
Remote Similarity	0.6135	NPC322644
Remote Similarity	0.6127	NPC56634
Remote Similarity	0.6127	NPC471742
Remote Similarity	0.6124	NPC228435
Remote Similarity	0.6122	NPC314431
Remote Similarity	0.6122	NPC477432
Remote Similarity	0.6122	NPC280807
Remote Similarity	0.6122	NPC472245
Remote Similarity	0.6121	NPC471130
Remote Similarity	0.6115	NPC147957
Remote Similarity	0.6108	NPC471778
Remote Similarity	0.6107	NPC178681
Remote Similarity	0.6107	NPC164859
Remote Similarity	0.6104	NPC301702
Remote Similarity	0.6098	NPC88970
Remote Similarity	0.6077	NPC282895
Remote Similarity	0.6071	NPC112336
Remote Similarity	0.6071	NPC474814
Remote Similarity	0.6065	NPC314287
Remote Similarity	0.604	NPC313466
Remote Similarity	0.6028	NPC142638
Remote Similarity	0.6028	NPC317784
Remote Similarity	0.6023	NPC473815
Remote Similarity	0.6015	NPC105899
Remote Similarity	0.6011	NPC70340
Remote Similarity	0.6	NPC303225
Remote Similarity	0.6	NPC85493
Remote Similarity	0.5988	NPC41717
Remote Similarity	0.5985	NPC255676
Remote Similarity	0.5985	NPC471317
Remote Similarity	0.5984	NPC261181
Remote Similarity	0.5972	NPC142577
Remote Similarity	0.5971	NPC470550
Remote Similarity	0.5971	NPC205652
Remote Similarity	0.5967	NPC108847
Remote Similarity	0.5965	NPC8467
Remote Similarity	0.5965	NPC471743
Remote Similarity	0.5948	NPC122553
Remote Similarity	0.5946	NPC101372
Remote Similarity	0.5946	NPC296712
Remote Similarity	0.5942	NPC474584
Remote Similarity	0.5938	NPC130398
Remote Similarity	0.5935	NPC314113
Remote Similarity	0.5935	NPC85443
Remote Similarity	0.5935	NPC318107
Remote Similarity	0.593	NPC9475
Remote Similarity	0.5929	NPC222982
Remote Similarity	0.5926	NPC76327
Remote Similarity	0.5926	NPC249811
Remote Similarity	0.5915	NPC211525
Remote Similarity	0.5915	NPC153694
Remote Similarity	0.5912	NPC254798
Remote Similarity	0.5912	NPC260818
Remote Similarity	0.5909	NPC471316
Remote Similarity	0.5906	NPC478147
Remote Similarity	0.5906	NPC325651
Remote Similarity	0.5906	NPC95412
Remote Similarity	0.5906	NPC475594
Remote Similarity	0.5899	NPC309808
Remote Similarity	0.5896	NPC474815
Remote Similarity	0.5896	NPC476198
Remote Similarity	0.5894	NPC244866
Remote Similarity	0.5893	NPC314861
Remote Similarity	0.5891	NPC3371
Remote Similarity	0.5886	NPC470317
Remote Similarity	0.5882	NPC83241
Remote Similarity	0.5878	NPC203925
Remote Similarity	0.5878	NPC210950
Remote Similarity	0.5878	NPC199738
Remote Similarity	0.5876	NPC194040
Remote Similarity	0.5874	NPC239697
Remote Similarity	0.5873	NPC78154
Remote Similarity	0.5872	NPC475607
Remote Similarity	0.587	NPC321852
Remote Similarity	0.587	NPC329011
Remote Similarity	0.5865	NPC202613
Remote Similarity	0.5862	NPC474862
Remote Similarity	0.586	NPC478040
Remote Similarity	0.5852	NPC327481
Remote Similarity	0.5852	NPC315934
Remote Similarity	0.5852	NPC477392
Remote Similarity	0.5849	NPC470579
Remote Similarity	0.5846	NPC249912
Remote Similarity	0.5846	NPC92754
Remote Similarity	0.5846	NPC276775
Remote Similarity	0.5839	NPC144691
Remote Similarity	0.5839	NPC259098
Remote Similarity	0.5839	NPC197680
Remote Similarity	0.5838	NPC474081
Remote Similarity	0.5833	NPC478015
Remote Similarity	0.5833	NPC190663
Remote Similarity	0.5833	NPC478014
Remote Similarity	0.5833	NPC80150
Remote Similarity	0.5833	NPC478016
Remote Similarity	0.5819	NPC477391
Remote Similarity	0.5816	NPC197470
Remote Similarity	0.5816	NPC160179
Remote Similarity	0.5811	NPC322433
Remote Similarity	0.581	NPC183805
Remote Similarity	0.5809	NPC172170
Remote Similarity	0.5805	NPC67659
Remote Similarity	0.5802	NPC35448
Remote Similarity	0.5802	NPC78701
Remote Similarity	0.5802	NPC225060
Remote Similarity	0.58	NPC226662
Remote Similarity	0.58	NPC194562
Remote Similarity	0.5799	NPC278887
Remote Similarity	0.5797	NPC476003
Remote Similarity	0.5797	NPC319579
Remote Similarity	0.5789	NPC318154
Remote Similarity	0.5786	NPC153053
Remote Similarity	0.5783	NPC97380
Remote Similarity	0.5783	NPC310403
Remote Similarity	0.5783	NPC263709
Remote Similarity	0.5783	NPC63210
Remote Similarity	0.5783	NPC148468
Remote Similarity	0.5783	NPC243673
Remote Similarity	0.5781	NPC323164
Remote Similarity	0.578	NPC84347
Remote Similarity	0.5778	NPC313293
Remote Similarity	0.5772	NPC476353
Remote Similarity	0.5766	NPC318327
Remote Similarity	0.5765	NPC470971
Remote Similarity	0.5758	NPC325497
Remote Similarity	0.5758	NPC146351
Remote Similarity	0.5755	NPC66208
Remote Similarity	0.5753	NPC160493
Remote Similarity	0.5749	NPC231862
Remote Similarity	0.5746	NPC474365
Remote Similarity	0.5746	NPC301943

Drug Structure

NPD661 OpenBabel08201723202D 22 22 0 0 0 0 0 0 0 0999 V2000 -3.4641 -2.0000 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 -2.5981 -1.5000 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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 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 -0.8660 -0.5000 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 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 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 1.7321 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 15 2 3 0 0 0 3 17 1 0 0 0 0 4 16 2 3 0 0 0 4 18 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 19 2 0 0 0 0 11 20 1 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 M CHG 1 17 -1 M END $$$$

External Identifiers

TTD	DIB000947
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	612.76
ALogP	3.1993
MLogP	1.68
XLogP	3.601
HDA	6
HBD	2
Rotatable Bonds	11
TPSA	105.31
RO5 Violation	0