NPASS drugs

Drug Information

Drug ID:	NPD663
Drug Name:
Molecular Formula:	C11H9I3N2O4
Canonical SMILES:	CN=C(c1c(I)c(N=C(C)[O-])c(c(c1I)C(=O)O)I)O
Standard InCHI:	InChI=1S/C11H9I3N2O4/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20/h1-2H3,(H,15,18)(H,16,17)(H,19,20)/p-1
Standard InCHIKey:	UXIGWFXRQKWHHA-UHFFFAOYSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD663

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	117
0.1-0.2	857
0.2-0.3	4656
0.3-0.4	10401
0.4-0.5	12525
0.5-0.6	2206
0.6-0.7	123
0.7-0.8	4
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	0.8309	NPC315224
Intermediate Similarity	0.7556	NPC205946
Intermediate Similarity	0.7424	NPC229353
Intermediate Similarity	0.7279	NPC323798
Intermediate Similarity	0.7067	NPC259678
Remote Similarity	0.6954	NPC478039
Remote Similarity	0.6939	NPC181527
Remote Similarity	0.6923	NPC314098
Remote Similarity	0.6899	NPC27904
Remote Similarity	0.6812	NPC130931
Remote Similarity	0.6812	NPC150323
Remote Similarity	0.6781	NPC253476
Remote Similarity	0.6757	NPC159722
Remote Similarity	0.675	NPC475983
Remote Similarity	0.6688	NPC315829
Remote Similarity	0.6667	NPC314252
Remote Similarity	0.6667	NPC472243
Remote Similarity	0.6647	NPC471742
Remote Similarity	0.6647	NPC315631
Remote Similarity	0.6643	NPC314278
Remote Similarity	0.662	NPC317758
Remote Similarity	0.6579	NPC472241
Remote Similarity	0.6562	NPC228435
Remote Similarity	0.6558	NPC472242
Remote Similarity	0.6533	NPC316574
Remote Similarity	0.6513	NPC43477
Remote Similarity	0.6512	NPC132751
Remote Similarity	0.6503	NPC226794
Remote Similarity	0.6503	NPC189116
Remote Similarity	0.6474	NPC288854
Remote Similarity	0.6447	NPC181526
Remote Similarity	0.6438	NPC150863
Remote Similarity	0.6412	NPC256268
Remote Similarity	0.6387	NPC314186
Remote Similarity	0.6353	NPC219848
Remote Similarity	0.6345	NPC4974
Remote Similarity	0.6345	NPC474926
Remote Similarity	0.634	NPC242933
Remote Similarity	0.6328	NPC70340
Remote Similarity	0.6327	NPC122235
Remote Similarity	0.6316	NPC287358
Remote Similarity	0.6301	NPC243058
Remote Similarity	0.6291	NPC173295
Remote Similarity	0.6284	NPC472245
Remote Similarity	0.6284	NPC314431
Remote Similarity	0.6284	NPC280807
Remote Similarity	0.6275	NPC319645
Remote Similarity	0.6268	NPC319950
Remote Similarity	0.6264	NPC203635
Remote Similarity	0.6242	NPC316746
Remote Similarity	0.6242	NPC199737
Remote Similarity	0.6233	NPC472244
Remote Similarity	0.6233	NPC470343
Remote Similarity	0.6226	NPC300596
Remote Similarity	0.6226	NPC237649
Remote Similarity	0.6222	NPC37584
Remote Similarity	0.6212	NPC284477
Remote Similarity	0.6207	NPC470317
Remote Similarity	0.6199	NPC471743
Remote Similarity	0.6194	NPC316202
Remote Similarity	0.6193	NPC90415
Remote Similarity	0.6188	NPC241392
Remote Similarity	0.6188	NPC108847
Remote Similarity	0.6183	NPC217621
Remote Similarity	0.6183	NPC12730
Remote Similarity	0.6182	NPC322644
Remote Similarity	0.617	NPC147957
Remote Similarity	0.6168	NPC471130
Remote Similarity	0.6165	NPC471317
Remote Similarity	0.6163	NPC9475
Remote Similarity	0.6154	NPC253423
Remote Similarity	0.6149	NPC72473
Remote Similarity	0.6149	NPC307437
Remote Similarity	0.6149	NPC58827
Remote Similarity	0.6145	NPC88970
Remote Similarity	0.614	NPC303225
Remote Similarity	0.614	NPC95412
Remote Similarity	0.6138	NPC27581
Remote Similarity	0.6131	NPC182131
Remote Similarity	0.6131	NPC41717
Remote Similarity	0.6115	NPC314287
Remote Similarity	0.6111	NPC190663
Remote Similarity	0.6107	NPC296712
Remote Similarity	0.6107	NPC229242
Remote Similarity	0.6107	NPC101372
Remote Similarity	0.6105	NPC84347
Remote Similarity	0.6104	NPC43218
Remote Similarity	0.6101	NPC470579
Remote Similarity	0.6092	NPC475685
Remote Similarity	0.609	NPC304873
Remote Similarity	0.609	NPC25458
Remote Similarity	0.6089	NPC313293
Remote Similarity	0.608	NPC315934
Remote Similarity	0.608	NPC477392
Remote Similarity	0.6077	NPC3371
Remote Similarity	0.6077	NPC61944
Remote Similarity	0.6069	NPC56634
Remote Similarity	0.6067	NPC478147
Remote Similarity	0.6065	NPC471316
Remote Similarity	0.6063	NPC62765
Remote Similarity	0.6062	NPC254798
Remote Similarity	0.6061	NPC211525
Remote Similarity	0.6061	NPC153694
Remote Similarity	0.6059	NPC471778
Remote Similarity	0.6045	NPC178681
Remote Similarity	0.6045	NPC477391
Remote Similarity	0.6045	NPC164859
Remote Similarity	0.6045	NPC202613
Remote Similarity	0.604	NPC199738
Remote Similarity	0.604	NPC210950
Remote Similarity	0.604	NPC476353
Remote Similarity	0.6036	NPC278887
Remote Similarity	0.6034	NPC474815
Remote Similarity	0.6028	NPC205652
Remote Similarity	0.6028	NPC470550
Remote Similarity	0.6027	NPC160493
Remote Similarity	0.6023	NPC83241
Remote Similarity	0.6023	NPC112336
Remote Similarity	0.6023	NPC474814
Remote Similarity	0.6013	NPC478040
Remote Similarity	0.6012	NPC8467
Remote Similarity	0.6011	NPC194040
Remote Similarity	0.6	NPC236795
Remote Similarity	0.6	NPC474584
Remote Similarity	0.6	NPC478016
Remote Similarity	0.6	NPC80150
Remote Similarity	0.6	NPC478014
Remote Similarity	0.6	NPC478015
Remote Similarity	0.5988	NPC191310
Remote Similarity	0.5987	NPC313466
Remote Similarity	0.5987	NPC85443
Remote Similarity	0.5986	NPC2982
Remote Similarity	0.5978	NPC473815
Remote Similarity	0.5972	NPC317784
Remote Similarity	0.5972	NPC142638
Remote Similarity	0.597	NPC318154
Remote Similarity	0.5966	NPC475962
Remote Similarity	0.596	NPC325651
Remote Similarity	0.596	NPC477432
Remote Similarity	0.5956	NPC105899
Remote Similarity	0.5952	NPC35510
Remote Similarity	0.5952	NPC476231
Remote Similarity	0.5952	NPC253667
Remote Similarity	0.5949	NPC301702
Remote Similarity	0.5949	NPC13696
Remote Similarity	0.5948	NPC328070
Remote Similarity	0.5948	NPC244866
Remote Similarity	0.5944	NPC183805
Remote Similarity	0.5944	NPC83718
Remote Similarity	0.5943	NPC67659
Remote Similarity	0.5942	NPC318327
Remote Similarity	0.5941	NPC314861
Remote Similarity	0.5929	NPC329011
Remote Similarity	0.5929	NPC66208
Remote Similarity	0.5928	NPC63210
Remote Similarity	0.5928	NPC97380
Remote Similarity	0.5928	NPC243673
Remote Similarity	0.5928	NPC471741
Remote Similarity	0.5928	NPC310403
Remote Similarity	0.5928	NPC148468
Remote Similarity	0.5928	NPC263709
Remote Similarity	0.5926	NPC255676
Remote Similarity	0.5918	NPC142577
Remote Similarity	0.5918	NPC474862
Remote Similarity	0.5915	NPC476357
Remote Similarity	0.5915	NPC306740
Remote Similarity	0.5914	NPC317727
Remote Similarity	0.5914	NPC280714
Remote Similarity	0.5912	NPC327481
Remote Similarity	0.5909	NPC91615
Remote Similarity	0.5897	NPC473055
Remote Similarity	0.5897	NPC122553
Remote Similarity	0.5897	NPC473052
Remote Similarity	0.5896	NPC282895
Remote Similarity	0.5894	NPC197680
Remote Similarity	0.5894	NPC259098
Remote Similarity	0.5889	NPC278434
Remote Similarity	0.5886	NPC314113
Remote Similarity	0.5874	NPC197470
Remote Similarity	0.587	NPC249811
Remote Similarity	0.5862	NPC310467
Remote Similarity	0.5862	NPC474890
Remote Similarity	0.5862	NPC248862
Remote Similarity	0.5862	NPC273282
Remote Similarity	0.5862	NPC475594
Remote Similarity	0.5862	NPC161943
Remote Similarity	0.586	NPC322526
Remote Similarity	0.586	NPC153007
Remote Similarity	0.5857	NPC319579
Remote Similarity	0.5845	NPC309808
Remote Similarity	0.5845	NPC211421
Remote Similarity	0.5843	NPC114808
Remote Similarity	0.5842	NPC314648
Remote Similarity	0.5839	NPC476198
Remote Similarity	0.5833	NPC158157
Remote Similarity	0.5833	NPC103250
Remote Similarity	0.5833	NPC122542
Remote Similarity	0.5829	NPC475607
Remote Similarity	0.5827	NPC85493
Remote Similarity	0.5827	NPC198747

Drug Structure

NPD663 OpenBabel08201723202D 22 22 0 0 0 0 0 0 0 0999 V2000 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 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 -0.8660 -1.5000 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 0.0000 -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 -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 -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 -1.7321 -3.0000 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 1.7321 -1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 -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 -3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 15 1 0 0 0 0 3 16 2 3 0 0 0 3 17 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 16 1 0 0 0 0 10 15 2 3 0 0 0 10 18 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	DIB011643
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	612.76
ALogP	2.9554
MLogP	1.68
XLogP	3.379
HDA	6
HBD	2
Rotatable Bonds	11
TPSA	105.31
RO5 Violation	0