NPASS drugs

Drug Information

Drug ID:	NPD3250
Drug Name:	utrophin modulators (Duchenne muscular dystrophy), VASTox
Molecular Formula:	C19H15NO3S
Canonical SMILES:	CCS(=O)(=O)c1ccc2c(c1)nc(o2)c1ccc2c(c1)cccc2
Standard InCHI:	InChI=1S/C19H15NO3S/c1-2-24(21,22)16-9-10-18-17(12-16)20-19(23-18)15-8-7-13-5-3-4-6-14(13)11-15/h3-12H,2H2,1H3
Standard InCHIKey:	KSGCNXAZROJSNW-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3250

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	548
0.1-0.2	2932
0.2-0.3	9775
0.3-0.4	4672
0.4-0.5	10746
0.5-0.6	1872
0.6-0.7	328
0.7-0.8	17
0.8-0.85	0
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	0.7758	NPC38237
Intermediate Similarity	0.7368	NPC474428
Intermediate Similarity	0.7261	NPC324361
Intermediate Similarity	0.7178	NPC329631
Intermediate Similarity	0.7174	NPC187501
Intermediate Similarity	0.7149	NPC225279
Intermediate Similarity	0.7131	NPC314633
Intermediate Similarity	0.7126	NPC185197
Intermediate Similarity	0.7112	NPC39500
Intermediate Similarity	0.7097	NPC72715
Intermediate Similarity	0.7089	NPC144452
Intermediate Similarity	0.7089	NPC216612
Intermediate Similarity	0.707	NPC230683
Intermediate Similarity	0.7066	NPC196718
Intermediate Similarity	0.7064	NPC131885
Intermediate Similarity	0.7025	NPC474688
Intermediate Similarity	0.7	NPC161801
Remote Similarity	0.6996	NPC102593
Remote Similarity	0.6992	NPC184408
Remote Similarity	0.6977	NPC286195
Remote Similarity	0.6962	NPC208084
Remote Similarity	0.6942	NPC274640
Remote Similarity	0.6926	NPC473186
Remote Similarity	0.692	NPC475190
Remote Similarity	0.692	NPC230403
Remote Similarity	0.691	NPC470020
Remote Similarity	0.691	NPC269367
Remote Similarity	0.6891	NPC288987
Remote Similarity	0.687	NPC39370
Remote Similarity	0.686	NPC470018
Remote Similarity	0.6846	NPC205372
Remote Similarity	0.684	NPC72905
Remote Similarity	0.6833	NPC280799
Remote Similarity	0.6831	NPC74575
Remote Similarity	0.6831	NPC140296
Remote Similarity	0.6813	NPC142385
Remote Similarity	0.6809	NPC146418
Remote Similarity	0.68	NPC475844
Remote Similarity	0.6793	NPC16066
Remote Similarity	0.6792	NPC323969
Remote Similarity	0.6789	NPC49547
Remote Similarity	0.678	NPC473180
Remote Similarity	0.6749	NPC179287
Remote Similarity	0.6743	NPC209981
Remote Similarity	0.6741	NPC242928
Remote Similarity	0.6738	NPC45190
Remote Similarity	0.6738	NPC300156
Remote Similarity	0.6723	NPC118228
Remote Similarity	0.6719	NPC137353
Remote Similarity	0.6709	NPC249583
Remote Similarity	0.6709	NPC4687
Remote Similarity	0.6708	NPC51388
Remote Similarity	0.6697	NPC474798
Remote Similarity	0.6695	NPC199667
Remote Similarity	0.6694	NPC198503
Remote Similarity	0.6694	NPC257851
Remote Similarity	0.668	NPC474701
Remote Similarity	0.668	NPC477587
Remote Similarity	0.668	NPC298436
Remote Similarity	0.668	NPC477589
Remote Similarity	0.6667	NPC210434
Remote Similarity	0.6653	NPC473181
Remote Similarity	0.664	NPC470017
Remote Similarity	0.6639	NPC322482
Remote Similarity	0.6638	NPC321428
Remote Similarity	0.6627	NPC477590
Remote Similarity	0.6627	NPC477585
Remote Similarity	0.6627	NPC477588
Remote Similarity	0.6627	NPC477586
Remote Similarity	0.6614	NPC470022
Remote Similarity	0.6611	NPC232225
Remote Similarity	0.6611	NPC236668
Remote Similarity	0.661	NPC470280
Remote Similarity	0.6605	NPC118511
Remote Similarity	0.6604	NPC470042
Remote Similarity	0.6602	NPC472588
Remote Similarity	0.66	NPC34770
Remote Similarity	0.6598	NPC293151
Remote Similarity	0.6597	NPC87413
Remote Similarity	0.6588	NPC208522
Remote Similarity	0.6583	NPC146976
Remote Similarity	0.6579	NPC469961
Remote Similarity	0.6573	NPC278525
Remote Similarity	0.6569	NPC308137
Remote Similarity	0.6569	NPC310211
Remote Similarity	0.6568	NPC283117
Remote Similarity	0.656	NPC22481
Remote Similarity	0.6553	NPC470930
Remote Similarity	0.6552	NPC472589
Remote Similarity	0.6552	NPC128823
Remote Similarity	0.6552	NPC220408
Remote Similarity	0.655	NPC165964
Remote Similarity	0.6545	NPC97746
Remote Similarity	0.654	NPC287208
Remote Similarity	0.6538	NPC295898
Remote Similarity	0.6532	NPC194740
Remote Similarity	0.6531	NPC478141
Remote Similarity	0.6529	NPC169402
Remote Similarity	0.6527	NPC220337
Remote Similarity	0.6522	NPC315411
Remote Similarity	0.652	NPC477516
Remote Similarity	0.6515	NPC116238
Remote Similarity	0.6515	NPC282346
Remote Similarity	0.651	NPC166712
Remote Similarity	0.6508	NPC108342
Remote Similarity	0.6506	NPC24019
Remote Similarity	0.6502	NPC168486
Remote Similarity	0.6502	NPC222592
Remote Similarity	0.6502	NPC174576
Remote Similarity	0.65	NPC94157
Remote Similarity	0.6491	NPC144381
Remote Similarity	0.6489	NPC318068
Remote Similarity	0.6483	NPC473239
Remote Similarity	0.6482	NPC6786
Remote Similarity	0.6482	NPC182907
Remote Similarity	0.6482	NPC189903
Remote Similarity	0.6475	NPC315061
Remote Similarity	0.6468	NPC24802
Remote Similarity	0.6468	NPC253675
Remote Similarity	0.6462	NPC67401
Remote Similarity	0.6458	NPC294375
Remote Similarity	0.6449	NPC150239
Remote Similarity	0.6441	NPC475774
Remote Similarity	0.6437	NPC94842
Remote Similarity	0.6434	NPC58209
Remote Similarity	0.6434	NPC46561
Remote Similarity	0.6434	NPC247803
Remote Similarity	0.6426	NPC53534
Remote Similarity	0.6426	NPC157931
Remote Similarity	0.642	NPC160100
Remote Similarity	0.642	NPC208364
Remote Similarity	0.6419	NPC26850
Remote Similarity	0.6417	NPC240384
Remote Similarity	0.6411	NPC473449
Remote Similarity	0.6406	NPC148889
Remote Similarity	0.6404	NPC206186
Remote Similarity	0.6402	NPC39679
Remote Similarity	0.6402	NPC258048
Remote Similarity	0.64	NPC471762
Remote Similarity	0.6392	NPC166722
Remote Similarity	0.6389	NPC233334
Remote Similarity	0.6385	NPC270515
Remote Similarity	0.6383	NPC11017
Remote Similarity	0.6382	NPC174760
Remote Similarity	0.6375	NPC209769
Remote Similarity	0.6368	NPC72211
Remote Similarity	0.6368	NPC84347
Remote Similarity	0.6367	NPC41501
Remote Similarity	0.6364	NPC141053
Remote Similarity	0.636	NPC160381
Remote Similarity	0.636	NPC203373
Remote Similarity	0.6356	NPC267423
Remote Similarity	0.6353	NPC235685
Remote Similarity	0.6352	NPC322064
Remote Similarity	0.6352	NPC70259
Remote Similarity	0.6349	NPC217176
Remote Similarity	0.6349	NPC260434
Remote Similarity	0.6345	NPC132539
Remote Similarity	0.6342	NPC210296
Remote Similarity	0.6341	NPC473179
Remote Similarity	0.6339	NPC90875
Remote Similarity	0.6337	NPC476287
Remote Similarity	0.6336	NPC316110
Remote Similarity	0.6336	NPC313587
Remote Similarity	0.6336	NPC315893
Remote Similarity	0.6333	NPC470931
Remote Similarity	0.6332	NPC124313
Remote Similarity	0.6328	NPC101350
Remote Similarity	0.6327	NPC223189
Remote Similarity	0.6322	NPC173250
Remote Similarity	0.6318	NPC196449
Remote Similarity	0.6318	NPC84164
Remote Similarity	0.6318	NPC314222
Remote Similarity	0.6318	NPC207283
Remote Similarity	0.6316	NPC129897
Remote Similarity	0.6316	NPC132642
Remote Similarity	0.6311	NPC477979
Remote Similarity	0.6309	NPC43787
Remote Similarity	0.6309	NPC205934
Remote Similarity	0.6305	NPC122436
Remote Similarity	0.6295	NPC478078
Remote Similarity	0.6293	NPC141915
Remote Similarity	0.6293	NPC280964
Remote Similarity	0.6293	NPC114335
Remote Similarity	0.6288	NPC194040
Remote Similarity	0.6287	NPC470586
Remote Similarity	0.6285	NPC475253
Remote Similarity	0.6283	NPC152620
Remote Similarity	0.6281	NPC471304
Remote Similarity	0.6274	NPC473188
Remote Similarity	0.627	NPC66777
Remote Similarity	0.6261	NPC291535
Remote Similarity	0.6261	NPC475112
Remote Similarity	0.6261	NPC475085
Remote Similarity	0.6261	NPC238242
Remote Similarity	0.626	NPC305984
Remote Similarity	0.6255	NPC9894
Remote Similarity	0.625	NPC473187
Remote Similarity	0.625	NPC472286
Remote Similarity	0.625	NPC304183

Drug Structure

NPD3250 OpenBabel08211703112D 24 27 0 0 0 0 0 0 0 0999 V2000 -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 8.4128 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4128 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5468 -3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5468 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8147 -3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9487 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8147 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6808 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6808 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9487 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0827 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1691 -1.6092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -0.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 24 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 13 2 0 0 0 0 6 14 2 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 15 19 1 0 0 0 0 16 24 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 23 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 21 24 2 0 0 0 0 22 24 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006364
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	337.08
ALogP	-0.2266
MLogP	3
XLogP	6.286
HDA	3
HBD	0
Rotatable Bonds	4
TPSA	68.55
RO5 Violation	1