NPASS drugs

Drug Information

Drug ID:	NPD1744
Drug Name:	Fabomotizole
Molecular Formula:	C15H21N3O2S
Canonical SMILES:	CCOc1ccc2c(c1)[nH]c(n2)SCCN1CCOCC1
Standard InCHI:	InChI=1S/C15H21N3O2S/c1-2-20-12-3-4-13-14(11-12)17-15(16-13)21-10-7-18-5-8-19-9-6-18/h3-4,11H,2,5-10H2,1H3,(H,16,17)
Standard InCHIKey:	WWNUCVSRRUDYPP-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1744

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	572
0.1-0.2	10991
0.2-0.3	4685
0.3-0.4	10226
0.4-0.5	2902
0.5-0.6	1267
0.6-0.7	240
0.7-0.8	6
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	0.8455	NPC316756
Intermediate Similarity	0.7703	NPC187145
Intermediate Similarity	0.7304	NPC118776
Intermediate Similarity	0.7296	NPC285635
Intermediate Similarity	0.7129	NPC258773
Intermediate Similarity	0.7114	NPC1527
Intermediate Similarity	0.7095	NPC110741
Remote Similarity	0.6946	NPC39092
Remote Similarity	0.6895	NPC232727
Remote Similarity	0.6891	NPC30540
Remote Similarity	0.6858	NPC469592
Remote Similarity	0.6858	NPC471080
Remote Similarity	0.6849	NPC19872
Remote Similarity	0.6849	NPC315957
Remote Similarity	0.6849	NPC176538
Remote Similarity	0.6849	NPC121772
Remote Similarity	0.6816	NPC56271
Remote Similarity	0.678	NPC160666
Remote Similarity	0.6754	NPC50511
Remote Similarity	0.6745	NPC84478
Remote Similarity	0.6739	NPC469594
Remote Similarity	0.6728	NPC84853
Remote Similarity	0.6698	NPC176127
Remote Similarity	0.6697	NPC329747
Remote Similarity	0.6696	NPC471736
Remote Similarity	0.6695	NPC315822
Remote Similarity	0.6682	NPC223427
Remote Similarity	0.6667	NPC26679
Remote Similarity	0.6653	NPC150447
Remote Similarity	0.6652	NPC167860
Remote Similarity	0.6652	NPC187558
Remote Similarity	0.6652	NPC152768
Remote Similarity	0.6652	NPC148183
Remote Similarity	0.6652	NPC123976
Remote Similarity	0.6651	NPC161887
Remote Similarity	0.6651	NPC74382
Remote Similarity	0.6651	NPC206251
Remote Similarity	0.6637	NPC475910
Remote Similarity	0.6633	NPC42483
Remote Similarity	0.6622	NPC329793
Remote Similarity	0.6617	NPC36168
Remote Similarity	0.6608	NPC185782
Remote Similarity	0.6607	NPC162484
Remote Similarity	0.6607	NPC476138
Remote Similarity	0.6607	NPC245816
Remote Similarity	0.6592	NPC470586
Remote Similarity	0.6587	NPC476518
Remote Similarity	0.6581	NPC310118
Remote Similarity	0.6577	NPC18487
Remote Similarity	0.6573	NPC219963
Remote Similarity	0.6573	NPC472031
Remote Similarity	0.6573	NPC472066
Remote Similarity	0.6573	NPC472067
Remote Similarity	0.6567	NPC213530
Remote Similarity	0.6567	NPC193267
Remote Similarity	0.6565	NPC476287
Remote Similarity	0.6564	NPC308392
Remote Similarity	0.6564	NPC476465
Remote Similarity	0.656	NPC92111
Remote Similarity	0.6559	NPC472068
Remote Similarity	0.6555	NPC314954
Remote Similarity	0.6555	NPC121658
Remote Similarity	0.6555	NPC14651
Remote Similarity	0.6545	NPC131017
Remote Similarity	0.6544	NPC224327
Remote Similarity	0.6532	NPC72211
Remote Similarity	0.6524	NPC314557
Remote Similarity	0.6522	NPC471603
Remote Similarity	0.6516	NPC13880
Remote Similarity	0.6514	NPC134079
Remote Similarity	0.6514	NPC76748
Remote Similarity	0.6513	NPC110151
Remote Similarity	0.6511	NPC60621
Remote Similarity	0.6504	NPC285558
Remote Similarity	0.65	NPC307963
Remote Similarity	0.6495	NPC266551
Remote Similarity	0.6495	NPC216159
Remote Similarity	0.6486	NPC267928
Remote Similarity	0.6485	NPC471762
Remote Similarity	0.6485	NPC66777
Remote Similarity	0.6481	NPC305984
Remote Similarity	0.6481	NPC20249
Remote Similarity	0.6473	NPC469554
Remote Similarity	0.6468	NPC296527
Remote Similarity	0.6463	NPC469589
Remote Similarity	0.6463	NPC295452
Remote Similarity	0.6463	NPC171393
Remote Similarity	0.6462	NPC315715
Remote Similarity	0.6453	NPC303658
Remote Similarity	0.6445	NPC111624
Remote Similarity	0.6444	NPC157931
Remote Similarity	0.6441	NPC251090
Remote Similarity	0.6441	NPC70259
Remote Similarity	0.6438	NPC470799
Remote Similarity	0.6438	NPC8022
Remote Similarity	0.6435	NPC471304
Remote Similarity	0.6432	NPC260434
Remote Similarity	0.6426	NPC250178
Remote Similarity	0.6425	NPC79911
Remote Similarity	0.6407	NPC242923
Remote Similarity	0.6404	NPC472111
Remote Similarity	0.6402	NPC153467
Remote Similarity	0.6402	NPC227908
Remote Similarity	0.64	NPC249040
Remote Similarity	0.6396	NPC43787
Remote Similarity	0.6396	NPC205934
Remote Similarity	0.6391	NPC174672
Remote Similarity	0.6391	NPC201697
Remote Similarity	0.639	NPC115595
Remote Similarity	0.6387	NPC122436
Remote Similarity	0.6377	NPC120798
Remote Similarity	0.6372	NPC222592
Remote Similarity	0.6372	NPC168486
Remote Similarity	0.6371	NPC477795
Remote Similarity	0.6371	NPC477806
Remote Similarity	0.6371	NPC477805
Remote Similarity	0.6371	NPC477796
Remote Similarity	0.6367	NPC184680
Remote Similarity	0.6364	NPC475253
Remote Similarity	0.6364	NPC5145
Remote Similarity	0.636	NPC21638
Remote Similarity	0.6352	NPC478074
Remote Similarity	0.6351	NPC226202
Remote Similarity	0.6344	NPC291535
Remote Similarity	0.6344	NPC475085
Remote Similarity	0.6344	NPC475112
Remote Similarity	0.6344	NPC135887
Remote Similarity	0.6344	NPC199277
Remote Similarity	0.6341	NPC470785
Remote Similarity	0.6339	NPC243834
Remote Similarity	0.6339	NPC70956
Remote Similarity	0.6337	NPC101543
Remote Similarity	0.6332	NPC476106
Remote Similarity	0.6329	NPC86078
Remote Similarity	0.6329	NPC472099
Remote Similarity	0.632	NPC174758
Remote Similarity	0.6316	NPC471614
Remote Similarity	0.6314	NPC96321
Remote Similarity	0.6314	NPC473041
Remote Similarity	0.6309	NPC94157
Remote Similarity	0.6309	NPC48353
Remote Similarity	0.6309	NPC316981
Remote Similarity	0.6304	NPC193777
Remote Similarity	0.63	NPC267423
Remote Similarity	0.63	NPC476044
Remote Similarity	0.6296	NPC21461
Remote Similarity	0.6293	NPC113369
Remote Similarity	0.6288	NPC470930
Remote Similarity	0.6287	NPC308906
Remote Similarity	0.6284	NPC284678
Remote Similarity	0.6277	NPC287208
Remote Similarity	0.6277	NPC82548
Remote Similarity	0.6276	NPC280272
Remote Similarity	0.6275	NPC470784
Remote Similarity	0.6268	NPC177404
Remote Similarity	0.6266	NPC208284
Remote Similarity	0.6261	NPC477533
Remote Similarity	0.6244	NPC242928
Remote Similarity	0.624	NPC473185
Remote Similarity	0.624	NPC257851
Remote Similarity	0.6239	NPC264176
Remote Similarity	0.6239	NPC472098
Remote Similarity	0.6229	NPC288349
Remote Similarity	0.6229	NPC170114
Remote Similarity	0.6222	NPC242209
Remote Similarity	0.6217	NPC475070
Remote Similarity	0.6214	NPC194740
Remote Similarity	0.6214	NPC26872
Remote Similarity	0.6211	NPC128823
Remote Similarity	0.6204	NPC283152
Remote Similarity	0.6194	NPC295228
Remote Similarity	0.6192	NPC132642
Remote Similarity	0.6186	NPC95898
Remote Similarity	0.6186	NPC470549
Remote Similarity	0.6183	NPC130570
Remote Similarity	0.6176	NPC114209
Remote Similarity	0.6175	NPC72980
Remote Similarity	0.6171	NPC472289
Remote Similarity	0.616	NPC274982
Remote Similarity	0.6154	NPC315257
Remote Similarity	0.6151	NPC292958
Remote Similarity	0.6148	NPC303374
Remote Similarity	0.6145	NPC101350
Remote Similarity	0.6133	NPC279401
Remote Similarity	0.6133	NPC79293
Remote Similarity	0.6133	NPC106937
Remote Similarity	0.6132	NPC60006
Remote Similarity	0.613	NPC295898
Remote Similarity	0.6126	NPC66083
Remote Similarity	0.6119	NPC314394
Remote Similarity	0.6119	NPC474798
Remote Similarity	0.6106	NPC280638
Remote Similarity	0.6104	NPC476098
Remote Similarity	0.6104	NPC235685
Remote Similarity	0.61	NPC17305
Remote Similarity	0.61	NPC477532
Remote Similarity	0.6094	NPC249583
Remote Similarity	0.6093	NPC476688
Remote Similarity	0.6093	NPC476686
Remote Similarity	0.6093	NPC105758

Drug Structure

NPD1744 OpenBabel08211701082D 22 24 0 0 0 0 0 0 0 0999 V2000 4.4152 -1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 -0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0878 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 2.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 -0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5878 2.5411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -0.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 0.8090 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -0.9511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 20 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 18 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 7 10 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 19 1 0 0 0 0 10 21 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 17 22 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	307.14
ALogP	0.2975
MLogP	2.45
XLogP	1.847
HDA	4
HBD	1
Rotatable Bonds	7
TPSA	75.68
RO5 Violation	0