NPASS drugs

Drug Information

Drug ID:	NPD1196
Drug Name:	Olsalazine
Molecular Formula:	C14H10N2O6
Canonical SMILES:	OC(=O)c1cc(/N=N/c2ccc(c(c2)C(=O)O)O)ccc1O
Standard InCHI:	InChI=1S/C14H10N2O6/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22/h1-6,17-18H,(H,19,20)(H,21,22)/b16-15+
Standard InCHIKey:	QQBDLJCYGRGAKP-FOCLMDBBSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1196

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	211
0.1-0.2	1429
0.2-0.3	4362
0.3-0.4	8124
0.4-0.5	5532
0.5-0.6	9485
0.6-0.7	1683
0.7-0.8	55
0.8-0.85	4
0.85-0.9	3
0.9-0.95	2
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	0.9143	NPC323798
High Similarity	0.9124	NPC316574
High Similarity	0.8675	NPC475983
High Similarity	0.8675	NPC199737
High Similarity	0.8592	NPC181526
Intermediate Similarity	0.8397	NPC471778
Intermediate Similarity	0.8344	NPC112336
Intermediate Similarity	0.8344	NPC474814
Intermediate Similarity	0.8095	NPC301702
Intermediate Similarity	0.7838	NPC314252
Intermediate Similarity	0.781	NPC229353
Intermediate Similarity	0.7464	NPC222982
Intermediate Similarity	0.7463	NPC100551
Intermediate Similarity	0.7447	NPC233282
Intermediate Similarity	0.7386	NPC13696
Intermediate Similarity	0.7372	NPC315829
Intermediate Similarity	0.7343	NPC198336
Intermediate Similarity	0.7337	NPC474815
Intermediate Similarity	0.7326	NPC132751
Intermediate Similarity	0.7319	NPC211421
Intermediate Similarity	0.7292	NPC283514
Intermediate Similarity	0.7286	NPC128825
Intermediate Similarity	0.726	NPC4164
Intermediate Similarity	0.7256	NPC204867
Intermediate Similarity	0.7237	NPC43218
Intermediate Similarity	0.7203	NPC150323
Intermediate Similarity	0.7203	NPC130931
Intermediate Similarity	0.7194	NPC223004
Intermediate Similarity	0.7192	NPC205946
Intermediate Similarity	0.7184	NPC288854
Intermediate Similarity	0.7183	NPC94637
Intermediate Similarity	0.7176	NPC9475
Intermediate Similarity	0.7172	NPC244351
Intermediate Similarity	0.717	NPC241392
Intermediate Similarity	0.7163	NPC312800
Intermediate Similarity	0.7133	NPC328459
Intermediate Similarity	0.7133	NPC90522
Intermediate Similarity	0.7132	NPC141523
Intermediate Similarity	0.7124	NPC159722
Intermediate Similarity	0.7119	NPC70340
Intermediate Similarity	0.7114	NPC95537
Intermediate Similarity	0.7113	NPC125252
Intermediate Similarity	0.7103	NPC267552
Intermediate Similarity	0.7103	NPC224273
Intermediate Similarity	0.7103	NPC19174
Intermediate Similarity	0.7103	NPC45438
Intermediate Similarity	0.7103	NPC115159
Intermediate Similarity	0.7103	NPC73532
Intermediate Similarity	0.7103	NPC143427
Intermediate Similarity	0.7083	NPC72977
Intermediate Similarity	0.708	NPC224584
Intermediate Similarity	0.7075	NPC236189
Intermediate Similarity	0.7063	NPC144691
Intermediate Similarity	0.7063	NPC241089
Intermediate Similarity	0.7055	NPC32032
Intermediate Similarity	0.7055	NPC133909
Intermediate Similarity	0.7034	NPC297186
Intermediate Similarity	0.7032	NPC238108
Intermediate Similarity	0.7027	NPC314278
Intermediate Similarity	0.702	NPC31539
Intermediate Similarity	0.7014	NPC184579
Intermediate Similarity	0.7014	NPC233165
Intermediate Similarity	0.7014	NPC188814
Intermediate Similarity	0.7014	NPC195262
Remote Similarity	0.6994	NPC298320
Remote Similarity	0.6986	NPC196976
Remote Similarity	0.6986	NPC156139
Remote Similarity	0.6986	NPC242895
Remote Similarity	0.6977	NPC315631
Remote Similarity	0.6968	NPC181527
Remote Similarity	0.6966	NPC260837
Remote Similarity	0.6959	NPC13238
Remote Similarity	0.6954	NPC314098
Remote Similarity	0.6944	NPC184527
Remote Similarity	0.6943	NPC470090
Remote Similarity	0.6939	NPC311219
Remote Similarity	0.6918	NPC115188
Remote Similarity	0.6918	NPC272454
Remote Similarity	0.6918	NPC301987
Remote Similarity	0.6918	NPC35856
Remote Similarity	0.6918	NPC179092
Remote Similarity	0.6918	NPC26433
Remote Similarity	0.6918	NPC178395
Remote Similarity	0.6918	NPC292665
Remote Similarity	0.6918	NPC222876
Remote Similarity	0.6918	NPC244994
Remote Similarity	0.6918	NPC159760
Remote Similarity	0.6914	NPC264400
Remote Similarity	0.6908	NPC12694
Remote Similarity	0.6901	NPC118288
Remote Similarity	0.6901	NPC276111
Remote Similarity	0.6897	NPC158222
Remote Similarity	0.6884	NPC303264
Remote Similarity	0.6867	NPC95309
Remote Similarity	0.6867	NPC8745
Remote Similarity	0.686	NPC95412
Remote Similarity	0.6853	NPC160179
Remote Similarity	0.6849	NPC159525
Remote Similarity	0.6846	NPC91475
Remote Similarity	0.6846	NPC193805
Remote Similarity	0.6846	NPC265910
Remote Similarity	0.6842	NPC469671
Remote Similarity	0.6842	NPC126676
Remote Similarity	0.6842	NPC83241
Remote Similarity	0.6824	NPC68167
Remote Similarity	0.6821	NPC23126
Remote Similarity	0.6821	NPC30501
Remote Similarity	0.6821	NPC98254
Remote Similarity	0.6821	NPC71525
Remote Similarity	0.6821	NPC169250
Remote Similarity	0.6821	NPC190043
Remote Similarity	0.6821	NPC100067
Remote Similarity	0.6821	NPC162612
Remote Similarity	0.6821	NPC72158
Remote Similarity	0.6821	NPC105157
Remote Similarity	0.6821	NPC266689
Remote Similarity	0.6821	NPC103356
Remote Similarity	0.6818	NPC253476
Remote Similarity	0.6815	NPC204156
Remote Similarity	0.6803	NPC165197
Remote Similarity	0.68	NPC10926
Remote Similarity	0.68	NPC167055
Remote Similarity	0.68	NPC240744
Remote Similarity	0.6798	NPC150308
Remote Similarity	0.6795	NPC161632
Remote Similarity	0.6795	NPC72918
Remote Similarity	0.6781	NPC161617
Remote Similarity	0.6779	NPC375356
Remote Similarity	0.6779	NPC477153
Remote Similarity	0.6779	NPC226794
Remote Similarity	0.6776	NPC221777
Remote Similarity	0.6776	NPC473017
Remote Similarity	0.6776	NPC21305
Remote Similarity	0.6774	NPC287533
Remote Similarity	0.677	NPC146370
Remote Similarity	0.6759	NPC121259
Remote Similarity	0.6757	NPC25168
Remote Similarity	0.6755	NPC62952
Remote Similarity	0.6755	NPC267846
Remote Similarity	0.6746	NPC139506
Remote Similarity	0.6746	NPC292143
Remote Similarity	0.6736	NPC240163
Remote Similarity	0.6736	NPC161304
Remote Similarity	0.6736	NPC188907
Remote Similarity	0.6733	NPC6888
Remote Similarity	0.6732	NPC102829
Remote Similarity	0.6732	NPC120488
Remote Similarity	0.6732	NPC109123
Remote Similarity	0.6732	NPC474998
Remote Similarity	0.6715	NPC13426
Remote Similarity	0.6714	NPC17525
Remote Similarity	0.6712	NPC209486
Remote Similarity	0.6712	NPC40649
Remote Similarity	0.6711	NPC297193
Remote Similarity	0.6711	NPC122235
Remote Similarity	0.6711	NPC181715
Remote Similarity	0.6711	NPC300274
Remote Similarity	0.6711	NPC116513
Remote Similarity	0.671	NPC91615
Remote Similarity	0.6691	NPC187913
Remote Similarity	0.669	NPC108288
Remote Similarity	0.6689	NPC287473
Remote Similarity	0.6689	NPC179468
Remote Similarity	0.6689	NPC201728
Remote Similarity	0.6689	NPC262671
Remote Similarity	0.6689	NPC103540
Remote Similarity	0.6688	NPC307732
Remote Similarity	0.6688	NPC42292
Remote Similarity	0.6688	NPC26697
Remote Similarity	0.6685	NPC315934
Remote Similarity	0.6685	NPC477392
Remote Similarity	0.6667	NPC43477
Remote Similarity	0.6667	NPC4214
Remote Similarity	0.6667	NPC314113
Remote Similarity	0.6667	NPC317727
Remote Similarity	0.6667	NPC103250
Remote Similarity	0.6667	NPC182131
Remote Similarity	0.6667	NPC259678
Remote Similarity	0.6648	NPC477391
Remote Similarity	0.6646	NPC118919
Remote Similarity	0.6645	NPC198249
Remote Similarity	0.6645	NPC34070
Remote Similarity	0.6645	NPC473751
Remote Similarity	0.6645	NPC160499
Remote Similarity	0.6645	NPC469526
Remote Similarity	0.6645	NPC475042
Remote Similarity	0.6645	NPC96915
Remote Similarity	0.6644	NPC269414
Remote Similarity	0.6644	NPC160199
Remote Similarity	0.6644	NPC217423
Remote Similarity	0.6644	NPC45104
Remote Similarity	0.6643	NPC29883
Remote Similarity	0.6643	NPC76327
Remote Similarity	0.6642	NPC246679
Remote Similarity	0.6627	NPC93653
Remote Similarity	0.6627	NPC27904
Remote Similarity	0.6625	NPC19622
Remote Similarity	0.6625	NPC112789
Remote Similarity	0.6624	NPC288089
Remote Similarity	0.6623	NPC238309

Drug Structure

NPD1196 OpenBabel08211700192D 26 27 0 0 0 0 0 0 0 0999 V2000 -4.3301 -2.5000 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 -5.1962 -3.0000 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 -1.0000 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 -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 -6.0622 -1.5000 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 -6.0622 -2.5000 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 -6.9282 -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 -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 -6.9282 -3.0000 0.0000 O 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 -6.9282 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 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 -6.9282 -4.0000 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 -8.6603 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 2 4 2 0 0 0 0 2 8 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 16 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 20 25 1 0 0 0 0 22 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011348
DrugBank	DB01250
ChEMBL	CHEMBL425
IUPHAR/BPS
PharmaGKB	PA450700
KEGG Drug	D00727
PubChem CID
ChEBI
CAS Number	15722-48-2

Drug Properties

Molecular Weight	302.05
ALogP	-1.4002
MLogP	2.12
XLogP	3.638
HDA	6
HBD	4
Rotatable Bonds	8
TPSA	139.78
RO5 Violation	0