NPASS drugs

Drug Information

Drug ID:	NPD3392
Drug Name:	Ditazole
Molecular Formula:	C19H20N2O3
Canonical SMILES:	OCCN(c1nc(c(o1)c1ccccc1)c1ccccc1)CCO
Standard InCHI:	InChI=1S/C19H20N2O3/c22-13-11-21(12-14-23)19-20-17(15-7-3-1-4-8-15)18(24-19)16-9-5-2-6-10-16/h1-10,22-23H,11-14H2
Standard InCHIKey:	UUCMDZWCRNZCOY-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD3392

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	313
0.1-0.2	2046
0.2-0.3	9416
0.3-0.4	3321
0.4-0.5	12119
0.5-0.6	2833
0.6-0.7	803
0.7-0.8	39
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	0.7559	NPC474428
Intermediate Similarity	0.743	NPC146418
Intermediate Similarity	0.7411	NPC286195
Intermediate Similarity	0.7378	NPC196718
Intermediate Similarity	0.7354	NPC257851
Intermediate Similarity	0.7325	NPC477589
Intermediate Similarity	0.7325	NPC477587
Intermediate Similarity	0.7301	NPC102593
Intermediate Similarity	0.7297	NPC314633
Intermediate Similarity	0.7281	NPC324361
Intermediate Similarity	0.7261	NPC477588
Intermediate Similarity	0.7261	NPC477585
Intermediate Similarity	0.7261	NPC477586
Intermediate Similarity	0.7261	NPC477590
Intermediate Similarity	0.7244	NPC194740
Intermediate Similarity	0.724	NPC323969
Intermediate Similarity	0.7237	NPC208898
Intermediate Similarity	0.72	NPC157931
Intermediate Similarity	0.7196	NPC472286
Intermediate Similarity	0.7196	NPC472287
Intermediate Similarity	0.7175	NPC216612
Intermediate Similarity	0.7168	NPC471762
Intermediate Similarity	0.7163	NPC230403
Intermediate Similarity	0.7156	NPC38237
Intermediate Similarity	0.7149	NPC131885
Intermediate Similarity	0.7118	NPC329631
Intermediate Similarity	0.7117	NPC288987
Intermediate Similarity	0.711	NPC187501
Intermediate Similarity	0.7093	NPC66777
Intermediate Similarity	0.7083	NPC243850
Intermediate Similarity	0.7076	NPC161801
Intermediate Similarity	0.7074	NPC473186
Intermediate Similarity	0.7073	NPC241025
Intermediate Similarity	0.7067	NPC205372
Intermediate Similarity	0.7028	NPC472284
Intermediate Similarity	0.7026	NPC240384
Intermediate Similarity	0.7013	NPC39370
Intermediate Similarity	0.7009	NPC225279
Intermediate Similarity	0.7005	NPC321428
Remote Similarity	0.6996	NPC184408
Remote Similarity	0.6972	NPC287208
Remote Similarity	0.6968	NPC39500
Remote Similarity	0.6967	NPC280638
Remote Similarity	0.6952	NPC469961
Remote Similarity	0.6944	NPC475774
Remote Similarity	0.6936	NPC148889
Remote Similarity	0.692	NPC303658
Remote Similarity	0.6916	NPC220408
Remote Similarity	0.6909	NPC269367
Remote Similarity	0.6906	NPC62995
Remote Similarity	0.69	NPC140296
Remote Similarity	0.6898	NPC295898
Remote Similarity	0.6889	NPC208084
Remote Similarity	0.6889	NPC48317
Remote Similarity	0.6878	NPC242923
Remote Similarity	0.6875	NPC51854
Remote Similarity	0.6872	NPC144452
Remote Similarity	0.687	NPC274640
Remote Similarity	0.6861	NPC477979
Remote Similarity	0.6844	NPC258048
Remote Similarity	0.6835	NPC472259
Remote Similarity	0.6833	NPC9729
Remote Similarity	0.683	NPC322064
Remote Similarity	0.6827	NPC295158
Remote Similarity	0.6816	NPC236668
Remote Similarity	0.6816	NPC232225
Remote Similarity	0.6812	NPC179287
Remote Similarity	0.6805	NPC165964
Remote Similarity	0.6804	NPC45190
Remote Similarity	0.6798	NPC478141
Remote Similarity	0.6786	NPC16066
Remote Similarity	0.6786	NPC146976
Remote Similarity	0.6786	NPC50562
Remote Similarity	0.6773	NPC249583
Remote Similarity	0.6765	NPC72905
Remote Similarity	0.6763	NPC474798
Remote Similarity	0.6757	NPC470020
Remote Similarity	0.6756	NPC67658
Remote Similarity	0.6752	NPC141053
Remote Similarity	0.675	NPC58209
Remote Similarity	0.675	NPC72715
Remote Similarity	0.6738	NPC260434
Remote Similarity	0.6738	NPC474688
Remote Similarity	0.6727	NPC300156
Remote Similarity	0.6726	NPC87413
Remote Similarity	0.6726	NPC305984
Remote Similarity	0.6725	NPC220851
Remote Similarity	0.6714	NPC471448
Remote Similarity	0.6711	NPC150239
Remote Similarity	0.6711	NPC118228
Remote Similarity	0.6711	NPC54066
Remote Similarity	0.67	NPC177404
Remote Similarity	0.6698	NPC144381
Remote Similarity	0.6697	NPC193238
Remote Similarity	0.6697	NPC471944
Remote Similarity	0.6697	NPC4687
Remote Similarity	0.6697	NPC283117
Remote Similarity	0.6697	NPC270918
Remote Similarity	0.6696	NPC264176
Remote Similarity	0.6696	NPC122436
Remote Similarity	0.6696	NPC174576
Remote Similarity	0.6696	NPC322482
Remote Similarity	0.6682	NPC475190
Remote Similarity	0.6682	NPC471304
Remote Similarity	0.6682	NPC128823
Remote Similarity	0.6681	NPC478078
Remote Similarity	0.6681	NPC187145
Remote Similarity	0.6681	NPC220852
Remote Similarity	0.6681	NPC186351
Remote Similarity	0.6667	NPC267928
Remote Similarity	0.6667	NPC298436
Remote Similarity	0.6667	NPC97746
Remote Similarity	0.6667	NPC184680
Remote Similarity	0.6667	NPC313804
Remote Similarity	0.6667	NPC316224
Remote Similarity	0.6667	NPC269270
Remote Similarity	0.6667	NPC168209
Remote Similarity	0.6667	NPC308906
Remote Similarity	0.6667	NPC315804
Remote Similarity	0.6667	NPC15801
Remote Similarity	0.6667	NPC118511
Remote Similarity	0.6653	NPC185197
Remote Similarity	0.6653	NPC475844
Remote Similarity	0.6653	NPC182222
Remote Similarity	0.6653	NPC34770
Remote Similarity	0.6652	NPC312645
Remote Similarity	0.6652	NPC223189
Remote Similarity	0.6651	NPC198401
Remote Similarity	0.665	NPC322644
Remote Similarity	0.6639	NPC474183
Remote Similarity	0.6639	NPC470784
Remote Similarity	0.6639	NPC101350
Remote Similarity	0.6639	NPC470785
Remote Similarity	0.6638	NPC14686
Remote Similarity	0.6638	NPC470018
Remote Similarity	0.6638	NPC128115
Remote Similarity	0.6638	NPC49547
Remote Similarity	0.6638	NPC132642
Remote Similarity	0.6635	NPC271792
Remote Similarity	0.6635	NPC194040
Remote Similarity	0.6633	NPC26850
Remote Similarity	0.6625	NPC166712
Remote Similarity	0.6623	NPC51388
Remote Similarity	0.6623	NPC247803
Remote Similarity	0.6622	NPC310211
Remote Similarity	0.6622	NPC308137
Remote Similarity	0.6619	NPC207851
Remote Similarity	0.6609	NPC74575
Remote Similarity	0.6608	NPC148183
Remote Similarity	0.6608	NPC152768
Remote Similarity	0.6606	NPC132539
Remote Similarity	0.66	NPC230683
Remote Similarity	0.6599	NPC53534
Remote Similarity	0.6598	NPC75179
Remote Similarity	0.6598	NPC142385
Remote Similarity	0.6598	NPC160100
Remote Similarity	0.6597	NPC285343
Remote Similarity	0.6597	NPC235685
Remote Similarity	0.6595	NPC471615
Remote Similarity	0.6593	NPC89508
Remote Similarity	0.659	NPC473814
Remote Similarity	0.659	NPC78767
Remote Similarity	0.6585	NPC314882
Remote Similarity	0.6582	NPC253675
Remote Similarity	0.658	NPC243633
Remote Similarity	0.658	NPC175150
Remote Similarity	0.6579	NPC27041
Remote Similarity	0.6579	NPC293151
Remote Similarity	0.6578	NPC294375
Remote Similarity	0.6577	NPC175602
Remote Similarity	0.6574	NPC93390
Remote Similarity	0.6573	NPC242928
Remote Similarity	0.6571	NPC137353
Remote Similarity	0.6566	NPC26872
Remote Similarity	0.6565	NPC472099
Remote Similarity	0.6565	NPC272174
Remote Similarity	0.6562	NPC61038
Remote Similarity	0.656	NPC239954
Remote Similarity	0.656	NPC282346
Remote Similarity	0.6559	NPC303374
Remote Similarity	0.6552	NPC94842
Remote Similarity	0.6549	NPC472098
Remote Similarity	0.6549	NPC118940
Remote Similarity	0.6549	NPC94157
Remote Similarity	0.6547	NPC53344
Remote Similarity	0.6546	NPC74619
Remote Similarity	0.6542	NPC41501
Remote Similarity	0.6538	NPC196449
Remote Similarity	0.6538	NPC314222
Remote Similarity	0.6537	NPC474896
Remote Similarity	0.6537	NPC198503
Remote Similarity	0.6535	NPC471192
Remote Similarity	0.6535	NPC36405
Remote Similarity	0.6533	NPC123839
Remote Similarity	0.6532	NPC327592
Remote Similarity	0.653	NPC18487
Remote Similarity	0.653	NPC123395
Remote Similarity	0.6528	NPC198673
Remote Similarity	0.6525	NPC160666
Remote Similarity	0.6524	NPC270301

Drug Structure

NPD3392 OpenBabel08211703112D 26 28 0 0 0 0 0 0 0 0999 V2000 4.1808 -1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0454 -3.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 -2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6977 -3.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9965 -3.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 -1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4898 -2.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2044 -2.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6810 2.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9013 1.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6756 2.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3080 2.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4612 -1.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 0.6581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0933 1.7796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2634 3.2931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7202 3.6067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2579 3.1885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1269 4.5202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 15 2 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 24 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB08994
ChEMBL	CHEMBL2104306
IUPHAR/BPS
PharmaGKB
KEGG Drug	D07138
PubChem CID
ChEBI	135383
CAS Number	18471-20-0

Drug Properties

Molecular Weight	324.15
ALogP	-1.0151
MLogP	3
XLogP	4.727
HDA	4
HBD	2
Rotatable Bonds	9
TPSA	69.73
RO5 Violation	0