NPASS drugs

Drug Information

Drug ID:	NPD6526
Drug Name:	Dasabuvir Sodium
Molecular Formula:	C26H27N3O5S.Na.H2O
Canonical SMILES:	COc1c(cc(cc1C(C)(C)C)n1ccc(nc1=O)[O-])c1ccc2c(c1)ccc(c2)NS(=O)(=O)C.O.[Na+]
Standard InCHI:	InChI=1S/C26H27N3O5S.Na.H2O/c1-26(2,3)22-15-20(29-11-10-23(30)27-25(29)31)14-21(24(22)34-4)18-7-6-17-13-19(28-35(5,32)33)9-8-16(17)12-18;;/h6-15,28H,1-5H3,(H,27,30,31);;1H2/q;+1;/p-1
Standard InCHIKey:	SJHKKWUESHNTBB-UHFFFAOYSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6526

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	348
0.1-0.2	1729
0.2-0.3	8716
0.3-0.4	4454
0.4-0.5	12011
0.5-0.6	3190
0.6-0.7	437
0.7-0.8	5
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	0.7316	NPC285941
Intermediate Similarity	0.7202	NPC190461
Intermediate Similarity	0.7056	NPC276674
Intermediate Similarity	0.7056	NPC33902
Intermediate Similarity	0.7005	NPC249405
Remote Similarity	0.6985	NPC320088
Remote Similarity	0.6965	NPC79213
Remote Similarity	0.695	NPC312531
Remote Similarity	0.689	NPC261388
Remote Similarity	0.6869	NPC179704
Remote Similarity	0.6845	NPC212163
Remote Similarity	0.6821	NPC473432
Remote Similarity	0.6808	NPC208284
Remote Similarity	0.6802	NPC287588
Remote Similarity	0.6782	NPC474904
Remote Similarity	0.6779	NPC295676
Remote Similarity	0.6731	NPC25897
Remote Similarity	0.6702	NPC230942
Remote Similarity	0.6702	NPC315498
Remote Similarity	0.6698	NPC308943
Remote Similarity	0.6683	NPC260118
Remote Similarity	0.6683	NPC78284
Remote Similarity	0.6682	NPC244606
Remote Similarity	0.6682	NPC156728
Remote Similarity	0.6667	NPC52801
Remote Similarity	0.665	NPC192939
Remote Similarity	0.665	NPC215747
Remote Similarity	0.6636	NPC201697
Remote Similarity	0.6633	NPC265383
Remote Similarity	0.662	NPC473180
Remote Similarity	0.662	NPC222561
Remote Similarity	0.6602	NPC302001
Remote Similarity	0.6584	NPC276060
Remote Similarity	0.6584	NPC28425
Remote Similarity	0.6582	NPC471604
Remote Similarity	0.6582	NPC85482
Remote Similarity	0.6567	NPC311936
Remote Similarity	0.6555	NPC17677
Remote Similarity	0.6555	NPC23080
Remote Similarity	0.6555	NPC193906
Remote Similarity	0.6544	NPC251160
Remote Similarity	0.6542	NPC193777
Remote Similarity	0.654	NPC471489
Remote Similarity	0.6535	NPC119579
Remote Similarity	0.652	NPC180253
Remote Similarity	0.652	NPC21425
Remote Similarity	0.652	NPC219170
Remote Similarity	0.6514	NPC478074
Remote Similarity	0.6512	NPC207873
Remote Similarity	0.6512	NPC100573
Remote Similarity	0.651	NPC170503
Remote Similarity	0.651	NPC126519
Remote Similarity	0.651	NPC203784
Remote Similarity	0.6508	NPC265473
Remote Similarity	0.6508	NPC276665
Remote Similarity	0.6505	NPC475411
Remote Similarity	0.6493	NPC138830
Remote Similarity	0.6489	NPC227908
Remote Similarity	0.6488	NPC22928
Remote Similarity	0.6484	NPC55470
Remote Similarity	0.6479	NPC162484
Remote Similarity	0.6474	NPC81733
Remote Similarity	0.6474	NPC326316
Remote Similarity	0.6473	NPC114335
Remote Similarity	0.6473	NPC280964
Remote Similarity	0.6473	NPC141915
Remote Similarity	0.6468	NPC48353
Remote Similarity	0.6467	NPC470925
Remote Similarity	0.6459	NPC162653
Remote Similarity	0.6456	NPC296742
Remote Similarity	0.6456	NPC473569
Remote Similarity	0.6456	NPC474059
Remote Similarity	0.6443	NPC7393
Remote Similarity	0.6432	NPC252251
Remote Similarity	0.6425	NPC29647
Remote Similarity	0.6422	NPC313886
Remote Similarity	0.6415	NPC127178
Remote Similarity	0.6413	NPC86078
Remote Similarity	0.6411	NPC131017
Remote Similarity	0.641	NPC72905
Remote Similarity	0.641	NPC473540
Remote Similarity	0.6409	NPC298449
Remote Similarity	0.6408	NPC224293
Remote Similarity	0.6404	NPC176127
Remote Similarity	0.6398	NPC72211
Remote Similarity	0.6393	NPC94157
Remote Similarity	0.6392	NPC79328
Remote Similarity	0.6392	NPC93653
Remote Similarity	0.6392	NPC476572
Remote Similarity	0.6385	NPC267423
Remote Similarity	0.6384	NPC280799
Remote Similarity	0.6383	NPC142385
Remote Similarity	0.6382	NPC241055
Remote Similarity	0.6378	NPC70172
Remote Similarity	0.6377	NPC112676
Remote Similarity	0.6376	NPC477531
Remote Similarity	0.6376	NPC199667
Remote Similarity	0.6373	NPC123323
Remote Similarity	0.6373	NPC325871
Remote Similarity	0.6373	NPC99659
Remote Similarity	0.6372	NPC476581
Remote Similarity	0.6372	NPC36229
Remote Similarity	0.6372	NPC16452
Remote Similarity	0.6368	NPC32200
Remote Similarity	0.6364	NPC68328
Remote Similarity	0.6364	NPC476565
Remote Similarity	0.6359	NPC69213
Remote Similarity	0.6356	NPC122463
Remote Similarity	0.6349	NPC95075
Remote Similarity	0.6349	NPC144863
Remote Similarity	0.6349	NPC253883
Remote Similarity	0.6349	NPC90844
Remote Similarity	0.6339	NPC477533
Remote Similarity	0.6338	NPC329793
Remote Similarity	0.6333	NPC43787
Remote Similarity	0.6333	NPC205934
Remote Similarity	0.6333	NPC198401
Remote Similarity	0.6332	NPC209174
Remote Similarity	0.6332	NPC126676
Remote Similarity	0.6332	NPC469671
Remote Similarity	0.633	NPC473181
Remote Similarity	0.6327	NPC292143
Remote Similarity	0.6327	NPC139506
Remote Similarity	0.6323	NPC100079
Remote Similarity	0.6323	NPC23614
Remote Similarity	0.6318	NPC168153
Remote Similarity	0.6316	NPC223236
Remote Similarity	0.6316	NPC133140
Remote Similarity	0.6316	NPC259350
Remote Similarity	0.6316	NPC195268
Remote Similarity	0.6313	NPC168409
Remote Similarity	0.6313	NPC209377
Remote Similarity	0.6308	NPC206736
Remote Similarity	0.6308	NPC195766
Remote Similarity	0.6303	NPC70259
Remote Similarity	0.6301	NPC471304
Remote Similarity	0.6294	NPC24954
Remote Similarity	0.6292	NPC137353
Remote Similarity	0.6291	NPC476582
Remote Similarity	0.6291	NPC476578
Remote Similarity	0.6291	NPC4071
Remote Similarity	0.629	NPC149471
Remote Similarity	0.629	NPC271215
Remote Similarity	0.6289	NPC244112
Remote Similarity	0.6284	NPC90185
Remote Similarity	0.6283	NPC219162
Remote Similarity	0.6283	NPC92541
Remote Similarity	0.6281	NPC195392
Remote Similarity	0.6281	NPC86144
Remote Similarity	0.6281	NPC56887
Remote Similarity	0.6281	NPC193853
Remote Similarity	0.6281	NPC81247
Remote Similarity	0.6281	NPC476573
Remote Similarity	0.6281	NPC35627
Remote Similarity	0.6281	NPC304659
Remote Similarity	0.6281	NPC223077
Remote Similarity	0.6276	NPC221864
Remote Similarity	0.6274	NPC70956
Remote Similarity	0.6274	NPC243834
Remote Similarity	0.6272	NPC470018
Remote Similarity	0.6268	NPC22476
Remote Similarity	0.6268	NPC92111
Remote Similarity	0.6264	NPC325568
Remote Similarity	0.6262	NPC67904
Remote Similarity	0.6262	NPC11017
Remote Similarity	0.6261	NPC235076
Remote Similarity	0.6256	NPC29472
Remote Similarity	0.625	NPC204947
Remote Similarity	0.625	NPC477186
Remote Similarity	0.625	NPC128751
Remote Similarity	0.625	NPC96321
Remote Similarity	0.625	NPC246700
Remote Similarity	0.6245	NPC157931
Remote Similarity	0.6245	NPC74575
Remote Similarity	0.6244	NPC166014
Remote Similarity	0.6244	NPC306902
Remote Similarity	0.6244	NPC27410
Remote Similarity	0.6244	NPC230956
Remote Similarity	0.6244	NPC232924
Remote Similarity	0.6244	NPC477559
Remote Similarity	0.6244	NPC266753
Remote Similarity	0.6244	NPC160298
Remote Similarity	0.6244	NPC271388
Remote Similarity	0.6244	NPC119649
Remote Similarity	0.6244	NPC205255
Remote Similarity	0.6244	NPC235143
Remote Similarity	0.6244	NPC220961
Remote Similarity	0.6238	NPC294244
Remote Similarity	0.6238	NPC231371
Remote Similarity	0.6237	NPC315257
Remote Similarity	0.6234	NPC17437
Remote Similarity	0.6233	NPC31930
Remote Similarity	0.623	NPC130941
Remote Similarity	0.6229	NPC477066
Remote Similarity	0.6227	NPC25961
Remote Similarity	0.6227	NPC470020
Remote Similarity	0.6227	NPC188420
Remote Similarity	0.6226	NPC470023
Remote Similarity	0.6225	NPC70092
Remote Similarity	0.6222	NPC46451

Drug Structure

NPD6526 OpenBabel08211710072D 40 41 0 0 0 0 0 0 0 0999 V2000 4.1674 -0.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1291 -1.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6035 -0.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8987 -1.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3996 -7.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8091 -6.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8987 -5.6412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6300 -4.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5404 -4.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4361 -4.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3465 -4.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8091 -4.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6300 -6.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0778 -4.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1674 -3.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7196 -4.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7196 -5.6412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8987 -4.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5404 -5.6412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1674 -4.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9883 -4.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0778 -2.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4361 -5.6412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9883 -3.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2570 -5.6412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0778 -1.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3465 -6.1668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4509 -6.1668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2570 -4.5899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5256 -6.1668 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.1674 -6.1668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4509 -8.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5022 -7.2181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8987 -2.4874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4509 -7.2181 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9520 -2.5007 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 0.5256 -10.3720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3613 -5.6412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5256 -10.3720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5256 -10.3720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 26 1 0 0 0 0 3 26 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 16 2 0 0 0 0 9 19 2 0 0 0 0 10 11 2 0 0 0 0 10 23 1 0 0 0 0 11 29 1 0 0 0 0 12 16 1 0 0 0 0 12 18 2 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 20 1 0 0 0 0 15 22 2 0 0 0 0 16 17 1 0 0 0 0 18 21 1 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 21 24 2 0 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 23 30 1 0 0 0 0 24 34 1 0 0 0 0 25 27 1 0 0 0 0 25 29 1 0 0 0 0 25 31 2 0 0 0 0 28 35 1 0 0 0 0 28 38 1 0 0 0 0 32 35 2 0 0 0 0 33 35 2 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 M CHG 2 30 -1 36 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	492.16
ALogP	-1.0117
MLogP	3.33
XLogP	6.079
HDA	7
HBD	1
Rotatable Bonds	12
TPSA	119.51
RO5 Violation	1