NPASS drugs

Drug Information

Drug ID:	NPD2847
Drug Name:	Qav680
Molecular Formula:	C18H18N2O4S
Canonical SMILES:	OC(=O)Cc1c(C)n(c2c1cccn2)Cc1ccc(cc1)S(=O)(=O)C
Standard InCHI:	InChI=1S/C18H18N2O4S/c1-12-16(10-17(21)22)15-4-3-9-19-18(15)20(12)11-13-5-7-14(8-6-13)25(2,23)24/h3-9H,10-11H2,1-2H3,(H,21,22)
Standard InCHIKey:	YOPFAMROKXHVCQ-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2847

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	289
0.1-0.2	2811
0.2-0.3	11796
0.3-0.4	11840
0.4-0.5	1860
0.5-0.6	1866
0.6-0.7	425
0.7-0.8	3
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	0.7393	NPC469308
Intermediate Similarity	0.7193	NPC116622
Intermediate Similarity	0.7123	NPC272483
Remote Similarity	0.6995	NPC317054
Remote Similarity	0.6976	NPC248462
Remote Similarity	0.6938	NPC62749
Remote Similarity	0.6927	NPC111275
Remote Similarity	0.6923	NPC285923
Remote Similarity	0.6872	NPC472289
Remote Similarity	0.6829	NPC469938
Remote Similarity	0.682	NPC39092
Remote Similarity	0.6804	NPC57398
Remote Similarity	0.6763	NPC64436
Remote Similarity	0.6758	NPC54537
Remote Similarity	0.675	NPC171393
Remote Similarity	0.675	NPC295452
Remote Similarity	0.6742	NPC473376
Remote Similarity	0.6737	NPC63279
Remote Similarity	0.6736	NPC477418
Remote Similarity	0.6736	NPC477420
Remote Similarity	0.6726	NPC282247
Remote Similarity	0.6716	NPC78020
Remote Similarity	0.6715	NPC267885
Remote Similarity	0.6714	NPC321708
Remote Similarity	0.6709	NPC297642
Remote Similarity	0.67	NPC129721
Remote Similarity	0.6699	NPC477976
Remote Similarity	0.6698	NPC235684
Remote Similarity	0.6697	NPC474916
Remote Similarity	0.6667	NPC203468
Remote Similarity	0.6667	NPC110500
Remote Similarity	0.6667	NPC149155
Remote Similarity	0.6651	NPC55772
Remote Similarity	0.6651	NPC248041
Remote Similarity	0.6651	NPC283219
Remote Similarity	0.6651	NPC126709
Remote Similarity	0.6621	NPC149708
Remote Similarity	0.6614	NPC322488
Remote Similarity	0.6609	NPC130570
Remote Similarity	0.6608	NPC471603
Remote Similarity	0.6607	NPC243850
Remote Similarity	0.6603	NPC145885
Remote Similarity	0.6603	NPC248454
Remote Similarity	0.6603	NPC14113
Remote Similarity	0.6603	NPC84827
Remote Similarity	0.6589	NPC472323
Remote Similarity	0.6575	NPC227582
Remote Similarity	0.6574	NPC117244
Remote Similarity	0.6574	NPC473763
Remote Similarity	0.6571	NPC213468
Remote Similarity	0.6558	NPC255909
Remote Similarity	0.6545	NPC131887
Remote Similarity	0.6545	NPC67288
Remote Similarity	0.6542	NPC315555
Remote Similarity	0.654	NPC69843
Remote Similarity	0.6526	NPC472119
Remote Similarity	0.6522	NPC62995
Remote Similarity	0.6513	NPC475969
Remote Similarity	0.6513	NPC475859
Remote Similarity	0.6513	NPC474877
Remote Similarity	0.6509	NPC71037
Remote Similarity	0.6507	NPC54744
Remote Similarity	0.6496	NPC253987
Remote Similarity	0.6486	NPC252338
Remote Similarity	0.6485	NPC165743
Remote Similarity	0.6479	NPC159125
Remote Similarity	0.6479	NPC163055
Remote Similarity	0.6473	NPC143325
Remote Similarity	0.6471	NPC470730
Remote Similarity	0.6471	NPC477176
Remote Similarity	0.6471	NPC477175
Remote Similarity	0.6471	NPC470729
Remote Similarity	0.6468	NPC74619
Remote Similarity	0.6463	NPC31385
Remote Similarity	0.6463	NPC75726
Remote Similarity	0.6463	NPC110602
Remote Similarity	0.6462	NPC15840
Remote Similarity	0.645	NPC177996
Remote Similarity	0.645	NPC147983
Remote Similarity	0.6444	NPC477177
Remote Similarity	0.6442	NPC91895
Remote Similarity	0.6441	NPC19170
Remote Similarity	0.6432	NPC113626
Remote Similarity	0.6429	NPC476874
Remote Similarity	0.6429	NPC476073
Remote Similarity	0.6425	NPC41717
Remote Similarity	0.6425	NPC56233
Remote Similarity	0.6419	NPC242923
Remote Similarity	0.6416	NPC238457
Remote Similarity	0.6409	NPC294693
Remote Similarity	0.6402	NPC143533
Remote Similarity	0.6398	NPC64216
Remote Similarity	0.6396	NPC102008
Remote Similarity	0.6395	NPC478013
Remote Similarity	0.6391	NPC153980
Remote Similarity	0.6391	NPC6865
Remote Similarity	0.6389	NPC478077
Remote Similarity	0.6383	NPC473317
Remote Similarity	0.6372	NPC207851
Remote Similarity	0.6368	NPC74413
Remote Similarity	0.6364	NPC317752
Remote Similarity	0.6364	NPC88315
Remote Similarity	0.636	NPC156003
Remote Similarity	0.636	NPC297862
Remote Similarity	0.6359	NPC278434
Remote Similarity	0.6356	NPC328596
Remote Similarity	0.6356	NPC328318
Remote Similarity	0.6351	NPC139763
Remote Similarity	0.6351	NPC262898
Remote Similarity	0.6349	NPC89987
Remote Similarity	0.6348	NPC82370
Remote Similarity	0.6348	NPC72956
Remote Similarity	0.6343	NPC62510
Remote Similarity	0.6343	NPC282103
Remote Similarity	0.6339	NPC213308
Remote Similarity	0.6338	NPC219336
Remote Similarity	0.6336	NPC474412
Remote Similarity	0.6336	NPC478157
Remote Similarity	0.6335	NPC57994
Remote Similarity	0.6335	NPC289299
Remote Similarity	0.6332	NPC478158
Remote Similarity	0.633	NPC175474
Remote Similarity	0.6325	NPC281049
Remote Similarity	0.6322	NPC220852
Remote Similarity	0.632	NPC318299
Remote Similarity	0.6318	NPC323244
Remote Similarity	0.6306	NPC179701
Remote Similarity	0.6303	NPC125597
Remote Similarity	0.6301	NPC329858
Remote Similarity	0.6301	NPC314333
Remote Similarity	0.6301	NPC154339
Remote Similarity	0.6301	NPC83111
Remote Similarity	0.63	NPC88115
Remote Similarity	0.6298	NPC48317
Remote Similarity	0.6296	NPC228835
Remote Similarity	0.6295	NPC474767
Remote Similarity	0.6295	NPC81535
Remote Similarity	0.6295	NPC293917
Remote Similarity	0.6291	NPC15573
Remote Similarity	0.6291	NPC217372
Remote Similarity	0.6291	NPC234987
Remote Similarity	0.6291	NPC183662
Remote Similarity	0.629	NPC267343
Remote Similarity	0.6288	NPC116555
Remote Similarity	0.6286	NPC164664
Remote Similarity	0.6284	NPC17059
Remote Similarity	0.6283	NPC106757
Remote Similarity	0.6283	NPC260900
Remote Similarity	0.6283	NPC193761
Remote Similarity	0.6279	NPC314056
Remote Similarity	0.6279	NPC477891
Remote Similarity	0.6276	NPC103687
Remote Similarity	0.6276	NPC132631
Remote Similarity	0.6275	NPC150447
Remote Similarity	0.6272	NPC317373
Remote Similarity	0.6268	NPC49954
Remote Similarity	0.6268	NPC160105
Remote Similarity	0.6268	NPC474561
Remote Similarity	0.6267	NPC45459
Remote Similarity	0.6267	NPC476341
Remote Similarity	0.6267	NPC315491
Remote Similarity	0.6256	NPC476688
Remote Similarity	0.6256	NPC103119
Remote Similarity	0.6256	NPC105758
Remote Similarity	0.6256	NPC476686
Remote Similarity	0.6255	NPC475736
Remote Similarity	0.625	NPC471194
Remote Similarity	0.625	NPC107160
Remote Similarity	0.625	NPC469358
Remote Similarity	0.625	NPC471193
Remote Similarity	0.6245	NPC285343
Remote Similarity	0.6245	NPC60621
Remote Similarity	0.6245	NPC323927
Remote Similarity	0.6244	NPC55493
Remote Similarity	0.6239	NPC471192
Remote Similarity	0.6239	NPC94752
Remote Similarity	0.6238	NPC63751
Remote Similarity	0.6238	NPC278874
Remote Similarity	0.6236	NPC478011
Remote Similarity	0.6236	NPC478012
Remote Similarity	0.6233	NPC472116
Remote Similarity	0.6229	NPC313804
Remote Similarity	0.6229	NPC315804
Remote Similarity	0.6228	NPC327592
Remote Similarity	0.6225	NPC469760
Remote Similarity	0.6225	NPC259644
Remote Similarity	0.6225	NPC25008
Remote Similarity	0.6225	NPC73952
Remote Similarity	0.6225	NPC469765
Remote Similarity	0.6225	NPC469763
Remote Similarity	0.6225	NPC469786
Remote Similarity	0.6224	NPC65408
Remote Similarity	0.6223	NPC234078
Remote Similarity	0.6223	NPC221100
Remote Similarity	0.6222	NPC241024
Remote Similarity	0.6221	NPC46895
Remote Similarity	0.6218	NPC312942
Remote Similarity	0.6218	NPC327095
Remote Similarity	0.6215	NPC157583
Remote Similarity	0.6214	NPC328924

Drug Structure

NPD2847 OpenBabel08211702562D 26 28 0 0 0 0 0 0 0 0999 V2000 3.1151 1.9875 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 7.3966 1.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6535 2.2577 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 2.5000 0.8660 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 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1887 0.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7319 3.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0933 1.7796 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 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7024 1.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8364 2.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5409 4.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4945 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2377 0.3014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4544 3.6243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4364 5.0255 0.0000 O 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 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2454 5.6133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 25 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 13 2 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 8 14 1 0 0 0 0 9 19 2 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 22 26 1 0 0 0 0 23 25 2 0 0 0 0 24 25 2 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	358.10
ALogP	-0.0636
MLogP	2.67
XLogP	2.729
HDA	6
HBD	1
Rotatable Bonds	8
TPSA	97.64
RO5 Violation	0