NPASS drugs

Drug Information

Drug ID:	NPD1535
Drug Name:	3,5-diiodothyropropionic acid (Allan-Herndon-Dudley syndrome), Zarion Pharmaceuticals
Molecular Formula:	C15H12I2O4
Canonical SMILES:	OC(=O)CCc1cc(I)c(c(c1)I)Oc1ccc(cc1)O
Standard InCHI:	InChI=1S/C15H12I2O4/c16-12-7-9(1-6-14(19)20)8-13(17)15(12)21-11-4-2-10(18)3-5-11/h2-5,7-8,18H,1,6H2,(H,19,20)
Standard InCHIKey:	WONYMNWUJVKVII-UHFFFAOYSA-N
Max Developmental Stage:	Discovery
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1535

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	215
0.1-0.2	1133
0.2-0.3	2954
0.3-0.4	7902
0.4-0.5	5168
0.5-0.6	3431
0.6-0.7	8292
0.7-0.8	1762
0.8-0.85	22
0.85-0.9	10
0.9-0.95	1
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	0.9052	NPC51345
High Similarity	0.8769	NPC317741
High Similarity	0.8769	NPC318984
High Similarity	0.8769	NPC318028
High Similarity	0.8769	NPC259800
High Similarity	0.8769	NPC328137
High Similarity	0.8769	NPC282087
High Similarity	0.8769	NPC241086
High Similarity	0.875	NPC264976
High Similarity	0.8626	NPC326860
High Similarity	0.8626	NPC197239
Intermediate Similarity	0.8376	NPC259554
Intermediate Similarity	0.8376	NPC234639
Intermediate Similarity	0.8333	NPC89630
Intermediate Similarity	0.8295	NPC241354
Intermediate Similarity	0.8264	NPC296526
Intermediate Similarity	0.8244	NPC307289
Intermediate Similarity	0.8211	NPC311091
Intermediate Similarity	0.8211	NPC471033
Intermediate Similarity	0.8197	NPC128249
Intermediate Similarity	0.8197	NPC19290
Intermediate Similarity	0.812	NPC1065
Intermediate Similarity	0.8099	NPC109241
Intermediate Similarity	0.8083	NPC233238
Intermediate Similarity	0.8083	NPC266932
Intermediate Similarity	0.808	NPC474874
Intermediate Similarity	0.8077	NPC2596
Intermediate Similarity	0.807	NPC245561
Intermediate Similarity	0.8067	NPC79543
Intermediate Similarity	0.8017	NPC17693
Intermediate Similarity	0.8016	NPC318357
Intermediate Similarity	0.8	NPC223616
Intermediate Similarity	0.8	NPC52472
Intermediate Similarity	0.7984	NPC3221
Intermediate Similarity	0.7984	NPC88403
Intermediate Similarity	0.7953	NPC194416
Intermediate Similarity	0.7953	NPC177291
Intermediate Similarity	0.7939	NPC226661
Intermediate Similarity	0.7931	NPC307425
Intermediate Similarity	0.7923	NPC474476
Intermediate Similarity	0.7923	NPC475236
Intermediate Similarity	0.792	NPC205502
Intermediate Similarity	0.792	NPC293424
Intermediate Similarity	0.7907	NPC474237
Intermediate Similarity	0.7903	NPC163398
Intermediate Similarity	0.7895	NPC141549
Intermediate Similarity	0.7891	NPC69403
Intermediate Similarity	0.7891	NPC291189
Intermediate Similarity	0.7886	NPC235250
Intermediate Similarity	0.7881	NPC473855
Intermediate Similarity	0.7881	NPC13495
Intermediate Similarity	0.7863	NPC298224
Intermediate Similarity	0.7863	NPC95034
Intermediate Similarity	0.7863	NPC142087
Intermediate Similarity	0.7863	NPC22783
Intermediate Similarity	0.7851	NPC183700
Intermediate Similarity	0.7846	NPC280767
Intermediate Similarity	0.7846	NPC168259
Intermediate Similarity	0.7846	NPC4164
Intermediate Similarity	0.7845	NPC107101
Intermediate Similarity	0.7833	NPC206341
Intermediate Similarity	0.7833	NPC31274
Intermediate Similarity	0.7829	NPC473942
Intermediate Similarity	0.7826	NPC79372
Intermediate Similarity	0.7823	NPC301321
Intermediate Similarity	0.782	NPC2989
Intermediate Similarity	0.782	NPC278787
Intermediate Similarity	0.782	NPC475102
Intermediate Similarity	0.782	NPC7569
Intermediate Similarity	0.7815	NPC113457
Intermediate Similarity	0.7815	NPC70843
Intermediate Similarity	0.7815	NPC188677
Intermediate Similarity	0.7803	NPC201419
Intermediate Similarity	0.7797	NPC261573
Intermediate Similarity	0.7797	NPC283546
Intermediate Similarity	0.7797	NPC120693
Intermediate Similarity	0.7797	NPC38209
Intermediate Similarity	0.7797	NPC8931
Intermediate Similarity	0.7795	NPC14177
Intermediate Similarity	0.777	NPC183642
Intermediate Similarity	0.777	NPC310370
Intermediate Similarity	0.7769	NPC229113
Intermediate Similarity	0.7769	NPC193805
Intermediate Similarity	0.7769	NPC221798
Intermediate Similarity	0.7769	NPC111088
Intermediate Similarity	0.776	NPC470860
Intermediate Similarity	0.776	NPC33717
Intermediate Similarity	0.7759	NPC307039
Intermediate Similarity	0.7752	NPC311219
Intermediate Similarity	0.7752	NPC302211
Intermediate Similarity	0.7744	NPC238309
Intermediate Similarity	0.7744	NPC473019
Intermediate Similarity	0.7731	NPC127676
Intermediate Similarity	0.7721	NPC4982
Intermediate Similarity	0.7721	NPC5310
Intermediate Similarity	0.7721	NPC300776
Intermediate Similarity	0.7721	NPC176814
Intermediate Similarity	0.7721	NPC68779
Intermediate Similarity	0.7717	NPC61779
Intermediate Similarity	0.7712	NPC13426
Intermediate Similarity	0.771	NPC53305
Intermediate Similarity	0.771	NPC257589
Intermediate Similarity	0.7705	NPC88868
Intermediate Similarity	0.7705	NPC231251
Intermediate Similarity	0.7705	NPC25067
Intermediate Similarity	0.7705	NPC141068
Intermediate Similarity	0.7704	NPC113006
Intermediate Similarity	0.7698	NPC240664
Intermediate Similarity	0.7692	NPC93730
Intermediate Similarity	0.7692	NPC14141
Intermediate Similarity	0.7692	NPC248786
Intermediate Similarity	0.7687	NPC109778
Intermediate Similarity	0.7686	NPC291837
Intermediate Similarity	0.7686	NPC75440
Intermediate Similarity	0.768	NPC322358
Intermediate Similarity	0.7674	NPC187868
Intermediate Similarity	0.7674	NPC52247
Intermediate Similarity	0.7672	NPC260000
Intermediate Similarity	0.7669	NPC2401
Intermediate Similarity	0.7667	NPC95178
Intermediate Similarity	0.7667	NPC69332
Intermediate Similarity	0.7667	NPC29989
Intermediate Similarity	0.7664	NPC475029
Intermediate Similarity	0.7664	NPC475011
Intermediate Similarity	0.7664	NPC248872
Intermediate Similarity	0.7664	NPC113295
Intermediate Similarity	0.7664	NPC476018
Intermediate Similarity	0.7656	NPC193193
Intermediate Similarity	0.7656	NPC31314
Intermediate Similarity	0.7652	NPC92207
Intermediate Similarity	0.7652	NPC90128
Intermediate Similarity	0.7652	NPC127937
Intermediate Similarity	0.7652	NPC84076
Intermediate Similarity	0.7652	NPC303680
Intermediate Similarity	0.7647	NPC109637
Intermediate Similarity	0.7647	NPC12987
Intermediate Similarity	0.7647	NPC2518
Intermediate Similarity	0.7647	NPC287533
Intermediate Similarity	0.7647	NPC108875
Intermediate Similarity	0.7647	NPC474603
Intermediate Similarity	0.7647	NPC38079
Intermediate Similarity	0.7643	NPC326065
Intermediate Similarity	0.7643	NPC170812
Intermediate Similarity	0.7639	NPC139839
Intermediate Similarity	0.7634	NPC140521
Intermediate Similarity	0.7634	NPC288945
Intermediate Similarity	0.763	NPC250727
Intermediate Similarity	0.763	NPC258073
Intermediate Similarity	0.7626	NPC73078
Intermediate Similarity	0.7626	NPC319870
Intermediate Similarity	0.7626	NPC327612
Intermediate Similarity	0.7626	NPC148738
Intermediate Similarity	0.7626	NPC265335
Intermediate Similarity	0.7623	NPC326187
Intermediate Similarity	0.7623	NPC88141
Intermediate Similarity	0.7612	NPC214246
Intermediate Similarity	0.7612	NPC474289
Intermediate Similarity	0.7609	NPC90431
Intermediate Similarity	0.7609	NPC317045
Intermediate Similarity	0.7609	NPC246177
Intermediate Similarity	0.7607	NPC280869
Intermediate Similarity	0.7607	NPC171843
Intermediate Similarity	0.7606	NPC474599
Intermediate Similarity	0.7603	NPC260952
Intermediate Similarity	0.7597	NPC302107
Intermediate Similarity	0.7594	NPC281020
Intermediate Similarity	0.7594	NPC123722
Intermediate Similarity	0.7594	NPC5018
Intermediate Similarity	0.7594	NPC71525
Intermediate Similarity	0.7594	NPC123228
Intermediate Similarity	0.7594	NPC276466
Intermediate Similarity	0.7594	NPC151167
Intermediate Similarity	0.7591	NPC78540
Intermediate Similarity	0.7591	NPC213216
Intermediate Similarity	0.7591	NPC274121
Intermediate Similarity	0.7591	NPC50898
Intermediate Similarity	0.7589	NPC65833
Intermediate Similarity	0.7589	NPC472335
Intermediate Similarity	0.7589	NPC472332
Intermediate Similarity	0.7583	NPC473393
Intermediate Similarity	0.7583	NPC8302
Intermediate Similarity	0.7583	NPC238115
Intermediate Similarity	0.7583	NPC128730
Intermediate Similarity	0.7583	NPC470393
Intermediate Similarity	0.7581	NPC474920
Intermediate Similarity	0.7581	NPC48525
Intermediate Similarity	0.7578	NPC299406
Intermediate Similarity	0.7578	NPC234956
Intermediate Similarity	0.7576	NPC249836
Intermediate Similarity	0.7576	NPC133407
Intermediate Similarity	0.7576	NPC28476
Intermediate Similarity	0.7574	NPC317601
Intermediate Similarity	0.7574	NPC329427
Intermediate Similarity	0.7571	NPC71903
Intermediate Similarity	0.7561	NPC21162
Intermediate Similarity	0.7561	NPC63345
Intermediate Similarity	0.7561	NPC222084
Intermediate Similarity	0.7559	NPC45104
Intermediate Similarity	0.7559	NPC263754
Intermediate Similarity	0.7559	NPC325295

Drug Structure

NPD1535 OpenBabel08211701082D 23 24 0 0 0 0 0 0 0 0999 V2000 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 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 -2.5981 0.5000 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 -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 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 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 0.8660 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 1.7321 -3.0000 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 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 -4.3301 -1.5000 0.0000 O 0 0 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 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 10 2 0 0 0 0 3 5 2 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 5 11 1 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 10 18 1 0 0 0 0 11 21 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014330
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	509.88
ALogP	2.0832
MLogP	2.45
XLogP	4.576
HDA	2
HBD	2
Rotatable Bonds	9
TPSA	66.76
RO5 Violation	0