NPASS drugs

Drug Information

Drug ID:	NPD4060
Drug Name:	Sobetirome
Molecular Formula:	C20H24O4
Canonical SMILES:	OC(=O)COc1cc(C)c(c(c1)C)Cc1ccc(c(c1)C(C)C)O
Standard InCHI:	InChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23)
Standard InCHIKey:	QNAZTOHXCZPOSA-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4060

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	199
0.1-0.2	1012
0.2-0.3	2067
0.3-0.4	4968
0.4-0.5	8416
0.5-0.6	2334
0.6-0.7	6454
0.7-0.8	5246
0.8-0.85	191
0.85-0.9	3
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	0.8667	NPC473054
High Similarity	0.8633	NPC131971
High Similarity	0.8507	NPC249425
Intermediate Similarity	0.8496	NPC478215
Intermediate Similarity	0.8451	NPC86069
Intermediate Similarity	0.8451	NPC163898
Intermediate Similarity	0.8421	NPC473993
Intermediate Similarity	0.8394	NPC187616
Intermediate Similarity	0.8394	NPC193026
Intermediate Similarity	0.8394	NPC49603
Intermediate Similarity	0.8358	NPC110313
Intermediate Similarity	0.8346	NPC213552
Intermediate Similarity	0.8346	NPC120225
Intermediate Similarity	0.8321	NPC185777
Intermediate Similarity	0.8321	NPC150026
Intermediate Similarity	0.8308	NPC129176
Intermediate Similarity	0.8298	NPC29599
Intermediate Similarity	0.8296	NPC241354
Intermediate Similarity	0.8286	NPC76032
Intermediate Similarity	0.8286	NPC132723
Intermediate Similarity	0.8276	NPC236166
Intermediate Similarity	0.8273	NPC177160
Intermediate Similarity	0.8273	NPC29799
Intermediate Similarity	0.8273	NPC209985
Intermediate Similarity	0.8273	NPC263367
Intermediate Similarity	0.8273	NPC10737
Intermediate Similarity	0.8273	NPC54743
Intermediate Similarity	0.8273	NPC477939
Intermediate Similarity	0.8273	NPC156502
Intermediate Similarity	0.8271	NPC228771
Intermediate Similarity	0.8271	NPC29008
Intermediate Similarity	0.8271	NPC9067
Intermediate Similarity	0.8271	NPC266705
Intermediate Similarity	0.8271	NPC289459
Intermediate Similarity	0.8261	NPC68779
Intermediate Similarity	0.8261	NPC300776
Intermediate Similarity	0.8261	NPC5310
Intermediate Similarity	0.8261	NPC176814
Intermediate Similarity	0.8261	NPC67247
Intermediate Similarity	0.8261	NPC4982
Intermediate Similarity	0.8261	NPC473107
Intermediate Similarity	0.8258	NPC317769
Intermediate Similarity	0.8258	NPC31344
Intermediate Similarity	0.8258	NPC470887
Intermediate Similarity	0.8254	NPC35344
Intermediate Similarity	0.8254	NPC141003
Intermediate Similarity	0.8244	NPC251259
Intermediate Similarity	0.8231	NPC95614
Intermediate Similarity	0.8231	NPC117780
Intermediate Similarity	0.8231	NPC56214
Intermediate Similarity	0.8231	NPC165133
Intermediate Similarity	0.8231	NPC475718
Intermediate Similarity	0.8231	NPC232316
Intermediate Similarity	0.8231	NPC242885
Intermediate Similarity	0.8231	NPC227217
Intermediate Similarity	0.8222	NPC307050
Intermediate Similarity	0.8222	NPC176590
Intermediate Similarity	0.8222	NPC277458
Intermediate Similarity	0.8222	NPC217431
Intermediate Similarity	0.8219	NPC474556
Intermediate Similarity	0.8195	NPC246704
Intermediate Similarity	0.8195	NPC474237
Intermediate Similarity	0.8188	NPC26394
Intermediate Similarity	0.8182	NPC473464
Intermediate Similarity	0.8182	NPC476332
Intermediate Similarity	0.8182	NPC30462
Intermediate Similarity	0.8182	NPC85488
Intermediate Similarity	0.8182	NPC302211
Intermediate Similarity	0.8169	NPC471414
Intermediate Similarity	0.8168	NPC131868
Intermediate Similarity	0.8162	NPC83062
Intermediate Similarity	0.8156	NPC32630
Intermediate Similarity	0.8156	NPC70682
Intermediate Similarity	0.8156	NPC260741
Intermediate Similarity	0.8154	NPC281298
Intermediate Similarity	0.8154	NPC310338
Intermediate Similarity	0.8151	NPC474795
Intermediate Similarity	0.8151	NPC303013
Intermediate Similarity	0.8151	NPC474940
Intermediate Similarity	0.8151	NPC159697
Intermediate Similarity	0.8151	NPC130959
Intermediate Similarity	0.8148	NPC21563
Intermediate Similarity	0.8143	NPC471988
Intermediate Similarity	0.8143	NPC120852
Intermediate Similarity	0.8134	NPC81641
Intermediate Similarity	0.8129	NPC478085
Intermediate Similarity	0.8129	NPC141023
Intermediate Similarity	0.8125	NPC473108
Intermediate Similarity	0.8125	NPC264706
Intermediate Similarity	0.8125	NPC87883
Intermediate Similarity	0.8125	NPC284881
Intermediate Similarity	0.8125	NPC93433
Intermediate Similarity	0.8125	NPC474444
Intermediate Similarity	0.812	NPC261992
Intermediate Similarity	0.812	NPC280704
Intermediate Similarity	0.812	NPC474130
Intermediate Similarity	0.8116	NPC189482
Intermediate Similarity	0.8116	NPC230219
Intermediate Similarity	0.8112	NPC253722
Intermediate Similarity	0.8112	NPC253481
Intermediate Similarity	0.8112	NPC253878
Intermediate Similarity	0.8112	NPC31751
Intermediate Similarity	0.8112	NPC186033
Intermediate Similarity	0.8106	NPC160380
Intermediate Similarity	0.8106	NPC127389
Intermediate Similarity	0.8106	NPC38996
Intermediate Similarity	0.8106	NPC290451
Intermediate Similarity	0.8102	NPC475102
Intermediate Similarity	0.8102	NPC475880
Intermediate Similarity	0.8102	NPC143483
Intermediate Similarity	0.8099	NPC109240
Intermediate Similarity	0.8092	NPC103916
Intermediate Similarity	0.8088	NPC226661
Intermediate Similarity	0.8088	NPC81261
Intermediate Similarity	0.8088	NPC53986
Intermediate Similarity	0.8088	NPC38664
Intermediate Similarity	0.8088	NPC472968
Intermediate Similarity	0.8085	NPC281780
Intermediate Similarity	0.8082	NPC178129
Intermediate Similarity	0.8077	NPC470626
Intermediate Similarity	0.8077	NPC474040
Intermediate Similarity	0.8074	NPC470724
Intermediate Similarity	0.8071	NPC113295
Intermediate Similarity	0.806	NPC89630
Intermediate Similarity	0.806	NPC293701
Intermediate Similarity	0.806	NPC48990
Intermediate Similarity	0.806	NPC60517
Intermediate Similarity	0.806	NPC146886
Intermediate Similarity	0.806	NPC114901
Intermediate Similarity	0.806	NPC61685
Intermediate Similarity	0.806	NPC111088
Intermediate Similarity	0.806	NPC20443
Intermediate Similarity	0.8058	NPC92805
Intermediate Similarity	0.8056	NPC474104
Intermediate Similarity	0.8045	NPC188997
Intermediate Similarity	0.8045	NPC204535
Intermediate Similarity	0.8045	NPC152946
Intermediate Similarity	0.8045	NPC46586
Intermediate Similarity	0.8043	NPC15543
Intermediate Similarity	0.8043	NPC103799
Intermediate Similarity	0.8043	NPC191395
Intermediate Similarity	0.8042	NPC263261
Intermediate Similarity	0.8042	NPC87725
Intermediate Similarity	0.8042	NPC265075
Intermediate Similarity	0.8042	NPC35216
Intermediate Similarity	0.803	NPC207613
Intermediate Similarity	0.8029	NPC93962
Intermediate Similarity	0.8028	NPC284409
Intermediate Similarity	0.8027	NPC142863
Intermediate Similarity	0.8015	NPC106511
Intermediate Similarity	0.8015	NPC98745
Intermediate Similarity	0.8014	NPC92932
Intermediate Similarity	0.8014	NPC270456
Intermediate Similarity	0.8014	NPC90431
Intermediate Similarity	0.8014	NPC115861
Intermediate Similarity	0.8014	NPC38099
Intermediate Similarity	0.8014	NPC471608
Intermediate Similarity	0.8014	NPC474054
Intermediate Similarity	0.8014	NPC26954
Intermediate Similarity	0.8014	NPC162659
Intermediate Similarity	0.8014	NPC234952
Intermediate Similarity	0.8014	NPC248727
Intermediate Similarity	0.8014	NPC265433
Intermediate Similarity	0.8014	NPC126101
Intermediate Similarity	0.8	NPC311256
Intermediate Similarity	0.8	NPC36732
Intermediate Similarity	0.8	NPC117048
Intermediate Similarity	0.8	NPC86947
Intermediate Similarity	0.8	NPC194519
Intermediate Similarity	0.8	NPC76119
Intermediate Similarity	0.8	NPC124085
Intermediate Similarity	0.8	NPC87113
Intermediate Similarity	0.8	NPC470726
Intermediate Similarity	0.8	NPC175799
Intermediate Similarity	0.8	NPC4286
Intermediate Similarity	0.8	NPC280767
Intermediate Similarity	0.8	NPC471942
Intermediate Similarity	0.8	NPC50250
Intermediate Similarity	0.8	NPC115203
Intermediate Similarity	0.8	NPC75440
Intermediate Similarity	0.8	NPC610
Intermediate Similarity	0.8	NPC105031
Intermediate Similarity	0.8	NPC201959
Intermediate Similarity	0.8	NPC263754
Intermediate Similarity	0.8	NPC145023
Intermediate Similarity	0.8	NPC293619
Intermediate Similarity	0.8	NPC317380
Intermediate Similarity	0.8	NPC148627
Intermediate Similarity	0.8	NPC28476
Intermediate Similarity	0.8	NPC200988
Intermediate Similarity	0.8	NPC183154
Intermediate Similarity	0.8	NPC133407
Intermediate Similarity	0.8	NPC471824
Intermediate Similarity	0.8	NPC469795
Intermediate Similarity	0.7986	NPC475891
Intermediate Similarity	0.7986	NPC227002
Intermediate Similarity	0.7986	NPC73656
Intermediate Similarity	0.7986	NPC59841
Intermediate Similarity	0.7986	NPC204347
Intermediate Similarity	0.7986	NPC18842

Drug Structure

NPD4060 OpenBabel08211704332D 26 27 0 0 0 0 0 0 0 0999 V2000 1.7321 2.0000 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 4.3301 -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 0.8660 -1.5000 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 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 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 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -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 4.3301 -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 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -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 3.4641 -1.0000 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 6.9282 -1.0000 0.0000 C 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 6.0622 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 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 6 2 0 0 0 0 5 15 1 0 0 0 0 6 19 1 0 0 0 0 7 13 1 0 0 0 0 7 16 2 0 0 0 0 8 14 2 0 0 0 0 8 16 1 0 0 0 0 9 15 2 0 0 0 0 9 17 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 11 20 1 0 0 0 0 11 24 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 16 24 1 0 0 0 0 17 19 2 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 25 1 0 0 0 0 23 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL001758; DNCL002282; DCL000402
DrugBank	DB07425
ChEMBL	CHEMBL107400
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9862248
ChEBI	79988
CAS Number	211110-63-3

Drug Properties

Molecular Weight	328.17
ALogP	1.2571
MLogP	3.22
XLogP	5.561
HDA	2
HBD	2
Rotatable Bonds	12
TPSA	66.76
RO5 Violation	1