NPASS drugs

Drug Information

Drug ID:	NPD1195
Drug Name:	Olsalazine Sodium
Molecular Formula:	C14H10N2O6.2Na
Canonical SMILES:	OC(=O)c1cc(/N=N/c2ccc(c(c2)C(=O)O)[O-])ccc1[O-].[Na+].[Na+]
Standard InCHI:	InChI=1S/C14H10N2O6.2Na/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);;/q;2*+1/p-2/b16-15+;;
Standard InCHIKey:	ZJEFYLVGGFISGT-VRZXRVJBSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1195

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	206
0.1-0.2	1398
0.2-0.3	4269
0.3-0.4	8225
0.4-0.5	5650
0.5-0.6	9611
0.6-0.7	1474
0.7-0.8	48
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	0.9071	NPC323798
High Similarity	0.9051	NPC316574
High Similarity	0.8609	NPC199737
High Similarity	0.8609	NPC475983
High Similarity	0.8521	NPC181526
Intermediate Similarity	0.8333	NPC471778
Intermediate Similarity	0.828	NPC474814
Intermediate Similarity	0.828	NPC112336
Intermediate Similarity	0.8027	NPC301702
Intermediate Similarity	0.7868	NPC229353
Intermediate Similarity	0.777	NPC314252
Intermediate Similarity	0.7391	NPC222982
Intermediate Similarity	0.7388	NPC100551
Intermediate Similarity	0.7376	NPC233282
Intermediate Similarity	0.732	NPC13696
Intermediate Similarity	0.7308	NPC315829
Intermediate Similarity	0.7278	NPC474815
Intermediate Similarity	0.7273	NPC198336
Intermediate Similarity	0.7267	NPC132751
Intermediate Similarity	0.7254	NPC130931
Intermediate Similarity	0.7254	NPC150323
Intermediate Similarity	0.7246	NPC211421
Intermediate Similarity	0.7241	NPC205946
Intermediate Similarity	0.7222	NPC283514
Intermediate Similarity	0.7214	NPC128825
Intermediate Similarity	0.7195	NPC204867
Intermediate Similarity	0.7192	NPC4164
Intermediate Similarity	0.7171	NPC43218
Intermediate Similarity	0.7171	NPC159722
Intermediate Similarity	0.7126	NPC288854
Intermediate Similarity	0.7122	NPC223004
Intermediate Similarity	0.7118	NPC9475
Intermediate Similarity	0.7113	NPC94637
Intermediate Similarity	0.7107	NPC241392
Intermediate Similarity	0.7103	NPC244351
Intermediate Similarity	0.7092	NPC312800
Intermediate Similarity	0.7075	NPC314278
Intermediate Similarity	0.7063	NPC328459
Intermediate Similarity	0.7063	NPC90522
Intermediate Similarity	0.7062	NPC70340
Intermediate Similarity	0.7059	NPC141523
Intermediate Similarity	0.7047	NPC95537
Intermediate Similarity	0.7042	NPC125252
Intermediate Similarity	0.7034	NPC19174
Intermediate Similarity	0.7034	NPC45438
Intermediate Similarity	0.7034	NPC143427
Intermediate Similarity	0.7034	NPC115159
Intermediate Similarity	0.7034	NPC73532
Intermediate Similarity	0.7034	NPC224273
Intermediate Similarity	0.7034	NPC267552
Intermediate Similarity	0.7018	NPC315631
Intermediate Similarity	0.7014	NPC72977
Intermediate Similarity	0.7013	NPC181527
Intermediate Similarity	0.7007	NPC236189
Intermediate Similarity	0.7007	NPC224584
Intermediate Similarity	0.7	NPC144691
Intermediate Similarity	0.7	NPC314098
Remote Similarity	0.6993	NPC241089
Remote Similarity	0.6986	NPC133909
Remote Similarity	0.6986	NPC311219
Remote Similarity	0.6986	NPC32032
Remote Similarity	0.6968	NPC238108
Remote Similarity	0.6966	NPC297186
Remote Similarity	0.6954	NPC31539
Remote Similarity	0.6944	NPC233165
Remote Similarity	0.6944	NPC184579
Remote Similarity	0.6944	NPC195262
Remote Similarity	0.6944	NPC188814
Remote Similarity	0.6936	NPC298320
Remote Similarity	0.6918	NPC242895
Remote Similarity	0.6918	NPC156139
Remote Similarity	0.6918	NPC196976
Remote Similarity	0.6897	NPC260837
Remote Similarity	0.6892	NPC13238
Remote Similarity	0.6879	NPC470090
Remote Similarity	0.6875	NPC184527
Remote Similarity	0.6863	NPC253476
Remote Similarity	0.6852	NPC264400
Remote Similarity	0.6849	NPC292665
Remote Similarity	0.6849	NPC26433
Remote Similarity	0.6849	NPC272454
Remote Similarity	0.6849	NPC35856
Remote Similarity	0.6849	NPC222876
Remote Similarity	0.6849	NPC115188
Remote Similarity	0.6849	NPC244994
Remote Similarity	0.6849	NPC301987
Remote Similarity	0.6849	NPC159760
Remote Similarity	0.6849	NPC179092
Remote Similarity	0.6849	NPC178395
Remote Similarity	0.6842	NPC12694
Remote Similarity	0.6831	NPC118288
Remote Similarity	0.6831	NPC276111
Remote Similarity	0.6828	NPC158222
Remote Similarity	0.6824	NPC226794
Remote Similarity	0.6818	NPC287533
Remote Similarity	0.6812	NPC303264
Remote Similarity	0.6802	NPC95412
Remote Similarity	0.68	NPC95309
Remote Similarity	0.68	NPC8745
Remote Similarity	0.6784	NPC83241
Remote Similarity	0.6784	NPC469671
Remote Similarity	0.6784	NPC126676
Remote Similarity	0.6783	NPC160179
Remote Similarity	0.6783	NPC188907
Remote Similarity	0.6781	NPC159525
Remote Similarity	0.6779	NPC6888
Remote Similarity	0.6779	NPC91475
Remote Similarity	0.6779	NPC193805
Remote Similarity	0.6779	NPC265910
Remote Similarity	0.6757	NPC68167
Remote Similarity	0.6755	NPC162612
Remote Similarity	0.6755	NPC266689
Remote Similarity	0.6755	NPC72158
Remote Similarity	0.6755	NPC100067
Remote Similarity	0.6755	NPC23126
Remote Similarity	0.6755	NPC30501
Remote Similarity	0.6755	NPC190043
Remote Similarity	0.6755	NPC122235
Remote Similarity	0.6755	NPC105157
Remote Similarity	0.6755	NPC103356
Remote Similarity	0.6755	NPC169250
Remote Similarity	0.6755	NPC98254
Remote Similarity	0.6755	NPC71525
Remote Similarity	0.6752	NPC204156
Remote Similarity	0.6742	NPC150308
Remote Similarity	0.6735	NPC165197
Remote Similarity	0.6733	NPC240744
Remote Similarity	0.6733	NPC167055
Remote Similarity	0.6733	NPC10926
Remote Similarity	0.6731	NPC161632
Remote Similarity	0.6731	NPC72918
Remote Similarity	0.6712	NPC161617
Remote Similarity	0.6711	NPC21305
Remote Similarity	0.6711	NPC221777
Remote Similarity	0.6711	NPC473017
Remote Similarity	0.6711	NPC477153
Remote Similarity	0.6711	NPC375356
Remote Similarity	0.6709	NPC43477
Remote Similarity	0.6708	NPC259678
Remote Similarity	0.6708	NPC146370
Remote Similarity	0.6706	NPC182131
Remote Similarity	0.669	NPC121259
Remote Similarity	0.669	NPC217423
Remote Similarity	0.669	NPC45104
Remote Similarity	0.6689	NPC25168
Remote Similarity	0.6689	NPC62952
Remote Similarity	0.6689	NPC267846
Remote Similarity	0.6686	NPC139506
Remote Similarity	0.6686	NPC292143
Remote Similarity	0.6667	NPC93653
Remote Similarity	0.6667	NPC161304
Remote Similarity	0.6667	NPC120488
Remote Similarity	0.6667	NPC474998
Remote Similarity	0.6667	NPC109123
Remote Similarity	0.6667	NPC238309
Remote Similarity	0.6667	NPC240163
Remote Similarity	0.6667	NPC230951
Remote Similarity	0.6667	NPC27904
Remote Similarity	0.6667	NPC102829
Remote Similarity	0.6646	NPC242933
Remote Similarity	0.6645	NPC181715
Remote Similarity	0.6645	NPC91615
Remote Similarity	0.6645	NPC116513
Remote Similarity	0.6644	NPC297193
Remote Similarity	0.6644	NPC40649
Remote Similarity	0.6644	NPC209486
Remote Similarity	0.6644	NPC300274
Remote Similarity	0.6643	NPC17525
Remote Similarity	0.6642	NPC13426
Remote Similarity	0.6629	NPC315934
Remote Similarity	0.6629	NPC477392
Remote Similarity	0.6623	NPC262671
Remote Similarity	0.6623	NPC201728
Remote Similarity	0.6623	NPC287473
Remote Similarity	0.6623	NPC103540
Remote Similarity	0.6623	NPC42292
Remote Similarity	0.6623	NPC307732
Remote Similarity	0.6623	NPC179468
Remote Similarity	0.6623	NPC26697
Remote Similarity	0.6621	NPC108288
Remote Similarity	0.6619	NPC187913
Remote Similarity	0.6619	NPC184658
Remote Similarity	0.6613	NPC317727
Remote Similarity	0.661	NPC288305
Remote Similarity	0.6607	NPC103250
Remote Similarity	0.6604	NPC314113
Remote Similarity	0.6604	NPC4214
Remote Similarity	0.6592	NPC477391
Remote Similarity	0.6582	NPC118919
Remote Similarity	0.6581	NPC469526
Remote Similarity	0.6581	NPC34070
Remote Similarity	0.6581	NPC475042
Remote Similarity	0.6581	NPC198249
Remote Similarity	0.6579	NPC160499
Remote Similarity	0.6579	NPC96915
Remote Similarity	0.6579	NPC473751
Remote Similarity	0.6579	NPC72473
Remote Similarity	0.6579	NPC58827
Remote Similarity	0.6579	NPC307437
Remote Similarity	0.6575	NPC160199

Drug Structure

NPD1195 OpenBabel08211700192D 26 25 0 0 0 0 0 0 0 0999 V2000 4.8301 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.0263 -3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6676 -2.7475 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 11.0263 -0.5000 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 0.5000 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -0.5000 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 20 25 1 0 0 0 0 22 26 1 0 0 0 0 M CHG 4 17 -1 18 -1 23 1 24 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	300.04
ALogP	-2.0678
MLogP	2.12
XLogP	3.638
HDA	6
HBD	2
Rotatable Bonds	8
TPSA	145.44
RO5 Violation	0