NPASS drugs

Drug Information

Drug ID:	NPD2359
Drug Name:	Balsalazide Disodium
Molecular Formula:	C17H15N3O6.2Na
Canonical SMILES:	[O-]C(=O)CCNC(=O)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)[O-].[Na+].[Na+]
Standard InCHI:	InChI=1S/C17H15N3O6.2Na/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23;;/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26);;/q;2*+1/p-2/b20-19+;;
Standard InCHIKey:	CKMOQBVBEGCJGW-LLIZZRELSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2359

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	220
0.1-0.2	1566
0.2-0.3	6820
0.3-0.4	5524
0.4-0.5	9748
0.5-0.6	6603
0.6-0.7	387
0.7-0.8	17
0.8-0.85	4
0.85-0.9	1
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	0.8614	NPC471778
Intermediate Similarity	0.8424	NPC199737
Intermediate Similarity	0.8129	NPC112336
Intermediate Similarity	0.8129	NPC474814
Intermediate Similarity	0.8089	NPC316574
Intermediate Similarity	0.7901	NPC323798
Intermediate Similarity	0.7778	NPC475983
Intermediate Similarity	0.7778	NPC301702
Intermediate Similarity	0.7654	NPC181526
Intermediate Similarity	0.7333	NPC242933
Intermediate Similarity	0.7213	NPC474815
Intermediate Similarity	0.7186	NPC43477
Intermediate Similarity	0.7135	NPC189116
Intermediate Similarity	0.7134	NPC253476
Intermediate Similarity	0.7125	NPC322433
Intermediate Similarity	0.7097	NPC470317
Intermediate Similarity	0.7066	NPC238412
Intermediate Similarity	0.7056	NPC182131
Intermediate Similarity	0.7051	NPC229353
Intermediate Similarity	0.7041	NPC13696
Intermediate Similarity	0.7039	NPC204867
Intermediate Similarity	0.7024	NPC314252
Remote Similarity	0.6968	NPC471742
Remote Similarity	0.6963	NPC313293
Remote Similarity	0.6962	NPC150323
Remote Similarity	0.6951	NPC314098
Remote Similarity	0.6944	NPC139506
Remote Similarity	0.6944	NPC292143
Remote Similarity	0.6879	NPC146370
Remote Similarity	0.6862	NPC288305
Remote Similarity	0.6857	NPC241392
Remote Similarity	0.6857	NPC144691
Remote Similarity	0.6842	NPC472241
Remote Similarity	0.6839	NPC315829
Remote Similarity	0.6821	NPC472242
Remote Similarity	0.6809	NPC298320
Remote Similarity	0.6774	NPC470548
Remote Similarity	0.6757	NPC126676
Remote Similarity	0.6757	NPC469671
Remote Similarity	0.675	NPC130931
Remote Similarity	0.6748	NPC205946
Remote Similarity	0.6725	NPC204156
Remote Similarity	0.6719	NPC150308
Remote Similarity	0.6706	NPC159722
Remote Similarity	0.6701	NPC474059
Remote Similarity	0.6686	NPC173295
Remote Similarity	0.6685	NPC471652
Remote Similarity	0.6683	NPC317727
Remote Similarity	0.6667	NPC319645
Remote Similarity	0.6667	NPC316282
Remote Similarity	0.6648	NPC27904
Remote Similarity	0.6646	NPC222982
Remote Similarity	0.6629	NPC314223
Remote Similarity	0.6628	NPC472243
Remote Similarity	0.6617	NPC232600
Remote Similarity	0.6615	NPC5630
Remote Similarity	0.6614	NPC9475
Remote Similarity	0.6608	NPC43218
Remote Similarity	0.6598	NPC473815
Remote Similarity	0.6596	NPC248862
Remote Similarity	0.6596	NPC328611
Remote Similarity	0.6591	NPC259678
Remote Similarity	0.658	NPC235194
Remote Similarity	0.658	NPC132751
Remote Similarity	0.657	NPC181527
Remote Similarity	0.6566	NPC469816
Remote Similarity	0.6566	NPC469815
Remote Similarity	0.6559	NPC470971
Remote Similarity	0.6557	NPC93653
Remote Similarity	0.6533	NPC303214
Remote Similarity	0.6533	NPC125924
Remote Similarity	0.6529	NPC474473
Remote Similarity	0.6526	NPC14849
Remote Similarity	0.652	NPC133156
Remote Similarity	0.6517	NPC300596
Remote Similarity	0.6517	NPC237649
Remote Similarity	0.6506	NPC314278
Remote Similarity	0.6497	NPC478039
Remote Similarity	0.6492	NPC182057
Remote Similarity	0.6492	NPC131450
Remote Similarity	0.6492	NPC147298
Remote Similarity	0.6491	NPC470441
Remote Similarity	0.648	NPC18890
Remote Similarity	0.6476	NPC298449
Remote Similarity	0.6474	NPC471743
Remote Similarity	0.6474	NPC315224
Remote Similarity	0.6471	NPC313720
Remote Similarity	0.6471	NPC17160
Remote Similarity	0.6465	NPC114039
Remote Similarity	0.6465	NPC206109
Remote Similarity	0.6462	NPC288854
Remote Similarity	0.6456	NPC270918
Remote Similarity	0.6455	NPC73280
Remote Similarity	0.645	NPC120251
Remote Similarity	0.6446	NPC470343
Remote Similarity	0.6446	NPC472244
Remote Similarity	0.6445	NPC3207
Remote Similarity	0.6439	NPC313112
Remote Similarity	0.6439	NPC301292
Remote Similarity	0.6433	NPC266425
Remote Similarity	0.6432	NPC191863
Remote Similarity	0.6432	NPC133470
Remote Similarity	0.6432	NPC289776
Remote Similarity	0.6429	NPC122235
Remote Similarity	0.6422	NPC288759
Remote Similarity	0.6421	NPC475594
Remote Similarity	0.6419	NPC478141
Remote Similarity	0.6414	NPC92803
Remote Similarity	0.6414	NPC70340
Remote Similarity	0.6414	NPC203628
Remote Similarity	0.641	NPC477391
Remote Similarity	0.6402	NPC292265
Remote Similarity	0.6402	NPC174760
Remote Similarity	0.6402	NPC471648
Remote Similarity	0.6395	NPC473360
Remote Similarity	0.6391	NPC325651
Remote Similarity	0.6387	NPC475607
Remote Similarity	0.6386	NPC226794
Remote Similarity	0.6384	NPC314186
Remote Similarity	0.6383	NPC66490
Remote Similarity	0.6377	NPC478075
Remote Similarity	0.6377	NPC222561
Remote Similarity	0.6369	NPC72473
Remote Similarity	0.6369	NPC307437
Remote Similarity	0.6369	NPC58827
Remote Similarity	0.6368	NPC170333
Remote Similarity	0.6364	NPC309845
Remote Similarity	0.6354	NPC474081
Remote Similarity	0.6346	NPC100573
Remote Similarity	0.6346	NPC207873
Remote Similarity	0.6344	NPC88970
Remote Similarity	0.6343	NPC238108
Remote Similarity	0.6343	NPC47986
Remote Similarity	0.6341	NPC233282
Remote Similarity	0.6338	NPC126556
Remote Similarity	0.6337	NPC91615
Remote Similarity	0.6335	NPC95412
Remote Similarity	0.6333	NPC9894
Remote Similarity	0.6333	NPC295479
Remote Similarity	0.6333	NPC220241
Remote Similarity	0.6332	NPC28510
Remote Similarity	0.6332	NPC1820
Remote Similarity	0.6322	NPC287358
Remote Similarity	0.6321	NPC475761
Remote Similarity	0.6321	NPC474041
Remote Similarity	0.6316	NPC318183
Remote Similarity	0.6316	NPC257390
Remote Similarity	0.6316	NPC83241
Remote Similarity	0.6313	NPC316405
Remote Similarity	0.6308	NPC314659
Remote Similarity	0.6306	NPC100551
Remote Similarity	0.6305	NPC100863
Remote Similarity	0.6298	NPC308943
Remote Similarity	0.6294	NPC472245
Remote Similarity	0.6294	NPC87391
Remote Similarity	0.6293	NPC471944
Remote Similarity	0.6292	NPC297322
Remote Similarity	0.6286	NPC25961
Remote Similarity	0.6281	NPC45389
Remote Similarity	0.628	NPC268077
Remote Similarity	0.6277	NPC471130
Remote Similarity	0.6269	NPC315631
Remote Similarity	0.6268	NPC86834
Remote Similarity	0.6268	NPC210828
Remote Similarity	0.6265	NPC198336
Remote Similarity	0.6262	NPC169402
Remote Similarity	0.6262	NPC15987
Remote Similarity	0.6256	NPC197335
Remote Similarity	0.6256	NPC23294
Remote Similarity	0.6256	NPC327005
Remote Similarity	0.625	NPC276657
Remote Similarity	0.6238	NPC276517
Remote Similarity	0.6237	NPC475094
Remote Similarity	0.6237	NPC469243
Remote Similarity	0.6235	NPC160179
Remote Similarity	0.6232	NPC207971
Remote Similarity	0.6232	NPC41216
Remote Similarity	0.6228	NPC244351
Remote Similarity	0.6228	NPC283514
Remote Similarity	0.6224	NPC99723
Remote Similarity	0.6222	NPC17760
Remote Similarity	0.6222	NPC314702
Remote Similarity	0.622	NPC198160
Remote Similarity	0.6219	NPC226708
Remote Similarity	0.6215	NPC322064
Remote Similarity	0.6213	NPC4164
Remote Similarity	0.6212	NPC116007
Remote Similarity	0.6212	NPC83511
Remote Similarity	0.6211	NPC211421
Remote Similarity	0.621	NPC122886
Remote Similarity	0.6209	NPC474366
Remote Similarity	0.6209	NPC303951
Remote Similarity	0.6207	NPC108847
Remote Similarity	0.6205	NPC222524
Remote Similarity	0.62	NPC283207
Remote Similarity	0.6199	NPC194562
Remote Similarity	0.6196	NPC281686
Remote Similarity	0.6196	NPC188867
Remote Similarity	0.6196	NPC106551
Remote Similarity	0.6196	NPC128825

Drug Structure

NPD2359 OpenBabel08211702172D 30 29 0 0 0 0 0 0 0 0999 V2000 6.5622 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -6.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.8301 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -8.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.1603 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4855 -1.4447 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 10.1603 -0.5000 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 9.1603 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 10 2 0 0 0 0 2 4 2 0 0 0 0 2 10 1 0 0 0 0 3 11 2 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 18 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 16 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 21 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 16 24 2 0 0 0 0 17 25 2 0 0 0 0 17 26 1 0 0 0 0 18 29 1 0 0 0 0 19 20 2 0 0 0 0 26 30 1 0 0 0 0 M CHG 4 21 -1 23 -1 27 1 28 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	355.08
ALogP	-2.5399
MLogP	2.34
XLogP	3.021
HDA	8
HBD	2
Rotatable Bonds	11
TPSA	154.31
RO5 Violation	0