NPASS drugs

Drug Information

Drug ID:	NPD2361
Drug Name:	Balsalazid
Molecular Formula:	C17H15N3O6
Canonical SMILES:	OC(=O)CCNC(=O)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O
Standard InCHI:	InChI=1S/C17H15N3O6/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)/b20-19+
Standard InCHIKey:	IPOKCKJONYRRHP-FMQUCBEESA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2361

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	223
0.1-0.2	1590
0.2-0.3	7028
0.3-0.4	5294
0.4-0.5	9389
0.5-0.6	6941
0.6-0.7	401
0.7-0.8	19
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	0.8675	NPC471778
Intermediate Similarity	0.8485	NPC199737
Intermediate Similarity	0.8187	NPC112336
Intermediate Similarity	0.8187	NPC474814
Intermediate Similarity	0.8153	NPC316574
Intermediate Similarity	0.7963	NPC323798
Intermediate Similarity	0.784	NPC301702
Intermediate Similarity	0.7836	NPC475983
Intermediate Similarity	0.7716	NPC181526
Intermediate Similarity	0.7289	NPC242933
Intermediate Similarity	0.7268	NPC474815
Intermediate Similarity	0.7143	NPC43477
Intermediate Similarity	0.7126	NPC238412
Intermediate Similarity	0.7101	NPC13696
Intermediate Similarity	0.7095	NPC204867
Intermediate Similarity	0.7095	NPC189116
Intermediate Similarity	0.7091	NPC253476
Intermediate Similarity	0.7083	NPC314252
Intermediate Similarity	0.7081	NPC322433
Intermediate Similarity	0.7059	NPC470317
Intermediate Similarity	0.7017	NPC182131
Intermediate Similarity	0.7006	NPC229353
Intermediate Similarity	0.7	NPC139506
Intermediate Similarity	0.7	NPC292143
Remote Similarity	0.6936	NPC146370
Remote Similarity	0.6931	NPC471742
Remote Similarity	0.6927	NPC313293
Remote Similarity	0.6918	NPC150323
Remote Similarity	0.6914	NPC144691
Remote Similarity	0.6914	NPC241392
Remote Similarity	0.6909	NPC314098
Remote Similarity	0.6897	NPC315829
Remote Similarity	0.6862	NPC298320
Remote Similarity	0.6825	NPC288305
Remote Similarity	0.6811	NPC469671
Remote Similarity	0.6811	NPC126676
Remote Similarity	0.6802	NPC472241
Remote Similarity	0.6784	NPC204156
Remote Similarity	0.6782	NPC472242
Remote Similarity	0.6771	NPC150308
Remote Similarity	0.6738	NPC470548
Remote Similarity	0.6734	NPC317727
Remote Similarity	0.6717	NPC316282
Remote Similarity	0.6709	NPC222982
Remote Similarity	0.6708	NPC130931
Remote Similarity	0.6707	NPC205946
Remote Similarity	0.6667	NPC474059
Remote Similarity	0.6667	NPC9475
Remote Similarity	0.6667	NPC5630
Remote Similarity	0.6667	NPC159722
Remote Similarity	0.6667	NPC232600
Remote Similarity	0.6667	NPC43218
Remote Similarity	0.6649	NPC471652
Remote Similarity	0.6647	NPC173295
Remote Similarity	0.6632	NPC132751
Remote Similarity	0.6632	NPC235194
Remote Similarity	0.6628	NPC319645
Remote Similarity	0.6612	NPC27904
Remote Similarity	0.6592	NPC314223
Remote Similarity	0.659	NPC472243
Remote Similarity	0.6583	NPC303214
Remote Similarity	0.6569	NPC133156
Remote Similarity	0.6564	NPC473815
Remote Similarity	0.6561	NPC328611
Remote Similarity	0.6561	NPC248862
Remote Similarity	0.6554	NPC259678
Remote Similarity	0.655	NPC470441
Remote Similarity	0.6533	NPC469816
Remote Similarity	0.6533	NPC469815
Remote Similarity	0.6532	NPC181527
Remote Similarity	0.6531	NPC18890
Remote Similarity	0.6524	NPC470971
Remote Similarity	0.6524	NPC298449
Remote Similarity	0.6522	NPC93653
Remote Similarity	0.6516	NPC313720
Remote Similarity	0.6516	NPC17160
Remote Similarity	0.6515	NPC114039
Remote Similarity	0.6515	NPC206109
Remote Similarity	0.6513	NPC288854
Remote Similarity	0.6509	NPC120251
Remote Similarity	0.6505	NPC270918
Remote Similarity	0.65	NPC125924
Remote Similarity	0.6493	NPC3207
Remote Similarity	0.6492	NPC14849
Remote Similarity	0.6491	NPC474473
Remote Similarity	0.6488	NPC301292
Remote Similarity	0.6488	NPC313112
Remote Similarity	0.6486	NPC133470
Remote Similarity	0.6486	NPC191863
Remote Similarity	0.6486	NPC289776
Remote Similarity	0.648	NPC300596
Remote Similarity	0.648	NPC237649
Remote Similarity	0.6471	NPC288759
Remote Similarity	0.6467	NPC314278
Remote Similarity	0.6465	NPC478141
Remote Similarity	0.6465	NPC203628
Remote Similarity	0.6465	NPC92803
Remote Similarity	0.6465	NPC70340
Remote Similarity	0.6462	NPC477391
Remote Similarity	0.6461	NPC478039
Remote Similarity	0.6458	NPC147298
Remote Similarity	0.6458	NPC182057
Remote Similarity	0.6458	NPC131450
Remote Similarity	0.6453	NPC473360
Remote Similarity	0.645	NPC325651
Remote Similarity	0.644	NPC471743
Remote Similarity	0.6437	NPC315224
Remote Similarity	0.6436	NPC66490
Remote Similarity	0.6421	NPC73280
Remote Similarity	0.6418	NPC170333
Remote Similarity	0.6411	NPC309845
Remote Similarity	0.6407	NPC472244
Remote Similarity	0.6407	NPC470343
Remote Similarity	0.6402	NPC233282
Remote Similarity	0.64	NPC47986
Remote Similarity	0.64	NPC238108
Remote Similarity	0.6395	NPC91615
Remote Similarity	0.6395	NPC266425
Remote Similarity	0.6394	NPC207873
Remote Similarity	0.6394	NPC100573
Remote Similarity	0.6391	NPC122235
Remote Similarity	0.6387	NPC475594
Remote Similarity	0.6387	NPC95412
Remote Similarity	0.6385	NPC126556
Remote Similarity	0.6381	NPC220241
Remote Similarity	0.6381	NPC9894
Remote Similarity	0.6381	NPC295479
Remote Similarity	0.6374	NPC257390
Remote Similarity	0.6372	NPC174760
Remote Similarity	0.6369	NPC100551
Remote Similarity	0.6368	NPC292265
Remote Similarity	0.6368	NPC471648
Remote Similarity	0.6368	NPC83241
Remote Similarity	0.6354	NPC475607
Remote Similarity	0.6348	NPC314186
Remote Similarity	0.6348	NPC297322
Remote Similarity	0.6347	NPC226794
Remote Similarity	0.6346	NPC222561
Remote Similarity	0.6346	NPC478075
Remote Similarity	0.6331	NPC58827
Remote Similarity	0.6331	NPC307437
Remote Similarity	0.6331	NPC72473
Remote Similarity	0.6325	NPC198336
Remote Similarity	0.6321	NPC474081
Remote Similarity	0.6316	NPC210828
Remote Similarity	0.6316	NPC86834
Remote Similarity	0.6311	NPC15987
Remote Similarity	0.631	NPC88970
Remote Similarity	0.6308	NPC327005
Remote Similarity	0.6303	NPC23294
Remote Similarity	0.63	NPC28510
Remote Similarity	0.63	NPC1820
Remote Similarity	0.6296	NPC160179
Remote Similarity	0.6296	NPC276657
Remote Similarity	0.629	NPC469243
Remote Similarity	0.6289	NPC475761
Remote Similarity	0.6289	NPC474041
Remote Similarity	0.6287	NPC276517
Remote Similarity	0.6287	NPC283514
Remote Similarity	0.6287	NPC244351
Remote Similarity	0.6286	NPC287358
Remote Similarity	0.6283	NPC318183
Remote Similarity	0.6281	NPC316405
Remote Similarity	0.6278	NPC17760
Remote Similarity	0.6276	NPC314659
Remote Similarity	0.6276	NPC99723
Remote Similarity	0.6275	NPC100863
Remote Similarity	0.6273	NPC211421
Remote Similarity	0.6272	NPC4164
Remote Similarity	0.6268	NPC198160
Remote Similarity	0.6268	NPC308943
Remote Similarity	0.6267	NPC314702
Remote Similarity	0.6263	NPC87391
Remote Similarity	0.6262	NPC471944
Remote Similarity	0.6262	NPC322064
Remote Similarity	0.6258	NPC128825
Remote Similarity	0.6258	NPC281686
Remote Similarity	0.6258	NPC106551
Remote Similarity	0.6258	NPC188867
Remote Similarity	0.6257	NPC472245
Remote Similarity	0.6256	NPC474366
Remote Similarity	0.6256	NPC25961
Remote Similarity	0.6256	NPC303951
Remote Similarity	0.625	NPC45389
Remote Similarity	0.625	NPC283207
Remote Similarity	0.625	NPC268077
Remote Similarity	0.6244	NPC477392
Remote Similarity	0.6244	NPC315934
Remote Similarity	0.6243	NPC2672
Remote Similarity	0.6243	NPC471130
Remote Similarity	0.6239	NPC251071
Remote Similarity	0.6238	NPC90185
Remote Similarity	0.6238	NPC45850
Remote Similarity	0.6237	NPC315631
Remote Similarity	0.6235	NPC305717
Remote Similarity	0.6233	NPC169402
Remote Similarity	0.623	NPC264400
Remote Similarity	0.6228	NPC27581
Remote Similarity	0.6225	NPC90229
Remote Similarity	0.6225	NPC24228

Drug Structure

NPD2361 OpenBabel08211702172D 30 31 0 0 0 0 0 0 0 0999 V2000 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 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 27 1 0 0 0 0 19 20 2 0 0 0 0 21 28 1 0 0 0 0 23 29 1 0 0 0 0 26 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000733
DrugBank	DB01014
ChEMBL	CHEMBL1201346
IUPHAR/BPS
PharmaGKB	PA448536
KEGG Drug
PubChem CID
ChEBI	267413
CAS Number	80573-04-2

Drug Properties

Molecular Weight	357.10
ALogP	-1.5283
MLogP	2.34
XLogP	3.502
HDA	8
HBD	4
Rotatable Bonds	11
TPSA	148.65
RO5 Violation	0