NPASS drugs

Drug Information

Drug ID:	NPD7996
Drug Name:	Dersalazine
Molecular Formula:	C36H33N5O4
Canonical SMILES:	O=C(N1CCC(CC1)Cn1c(C)nc2c1cccc2)/C=C(c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O)/c1ccccc1
Standard InCHI:	InChI=1S/C36H33N5O4/c1-24-37-32-9-5-6-10-33(32)41(24)23-25-17-19-40(20-18-25)35(43)22-30(26-7-3-2-4-8-26)27-11-13-28(14-12-27)38-39-29-15-16-34(42)31(21-29)36(44)45/h2-16,21-22,25,42H,17-20,23H2,1H3,(H,44,45)/b30-22-,39-38+
Standard InCHIKey:	RIRCDXXMYTZTPE-SDYUWQRISA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7996

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	374
0.1-0.2	2275
0.2-0.3	9832
0.3-0.4	6275
0.4-0.5	9427
0.5-0.6	2248
0.6-0.7	458
0.7-0.8	1
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	0.7288	NPC62995
Remote Similarity	0.6992	NPC187145
Remote Similarity	0.6973	NPC74619
Remote Similarity	0.6923	NPC323244
Remote Similarity	0.6923	NPC186351
Remote Similarity	0.692	NPC243058
Remote Similarity	0.6917	NPC250448
Remote Similarity	0.6905	NPC285343
Remote Similarity	0.6889	NPC203635
Remote Similarity	0.6887	NPC218388
Remote Similarity	0.6883	NPC2497
Remote Similarity	0.6867	NPC116622
Remote Similarity	0.6864	NPC314648
Remote Similarity	0.6863	NPC295452
Remote Similarity	0.6863	NPC171393
Remote Similarity	0.686	NPC322064
Remote Similarity	0.6858	NPC476341
Remote Similarity	0.6846	NPC74562
Remote Similarity	0.6846	NPC151781
Remote Similarity	0.6846	NPC316181
Remote Similarity	0.6838	NPC28945
Remote Similarity	0.6833	NPC242923
Remote Similarity	0.6829	NPC220851
Remote Similarity	0.6828	NPC90415
Remote Similarity	0.6813	NPC328924
Remote Similarity	0.6807	NPC243850
Remote Similarity	0.6786	NPC256268
Remote Similarity	0.6786	NPC220852
Remote Similarity	0.6767	NPC280638
Remote Similarity	0.6765	NPC313796
Remote Similarity	0.6765	NPC313345
Remote Similarity	0.6765	NPC315638
Remote Similarity	0.6765	NPC314855
Remote Similarity	0.6752	NPC474916
Remote Similarity	0.6751	NPC477633
Remote Similarity	0.6743	NPC199737
Remote Similarity	0.6741	NPC219848
Remote Similarity	0.6736	NPC314297
Remote Similarity	0.6736	NPC471603
Remote Similarity	0.6736	NPC315545
Remote Similarity	0.6729	NPC478010
Remote Similarity	0.672	NPC157931
Remote Similarity	0.6709	NPC211813
Remote Similarity	0.6707	NPC313804
Remote Similarity	0.6707	NPC315804
Remote Similarity	0.6707	NPC48317
Remote Similarity	0.6681	NPC102008
Remote Similarity	0.6681	NPC200836
Remote Similarity	0.668	NPC477516
Remote Similarity	0.6679	NPC63109
Remote Similarity	0.6667	NPC53344
Remote Similarity	0.6653	NPC314834
Remote Similarity	0.663	NPC227824
Remote Similarity	0.6627	NPC478141
Remote Similarity	0.6616	NPC316110
Remote Similarity	0.6616	NPC315893
Remote Similarity	0.6616	NPC313587
Remote Similarity	0.6605	NPC478009
Remote Similarity	0.6601	NPC326363
Remote Similarity	0.6598	NPC270918
Remote Similarity	0.6594	NPC279589
Remote Similarity	0.6592	NPC478006
Remote Similarity	0.6589	NPC477585
Remote Similarity	0.6589	NPC477586
Remote Similarity	0.6589	NPC477590
Remote Similarity	0.6589	NPC477588
Remote Similarity	0.6585	NPC147983
Remote Similarity	0.6585	NPC177996
Remote Similarity	0.6579	NPC477891
Remote Similarity	0.6579	NPC144114
Remote Similarity	0.657	NPC45048
Remote Similarity	0.6562	NPC112336
Remote Similarity	0.6562	NPC474814
Remote Similarity	0.6559	NPC27041
Remote Similarity	0.6552	NPC183805
Remote Similarity	0.6549	NPC132329
Remote Similarity	0.6546	NPC128115
Remote Similarity	0.6534	NPC130570
Remote Similarity	0.6522	NPC257851
Remote Similarity	0.6512	NPC477589
Remote Similarity	0.6512	NPC477587
Remote Similarity	0.6507	NPC315467
Remote Similarity	0.6504	NPC314882
Remote Similarity	0.6498	NPC325976
Remote Similarity	0.6496	NPC471762
Remote Similarity	0.649	NPC9894
Remote Similarity	0.6484	NPC207686
Remote Similarity	0.6482	NPC319232
Remote Similarity	0.6482	NPC24370
Remote Similarity	0.6479	NPC478080
Remote Similarity	0.6473	NPC477549
Remote Similarity	0.6473	NPC53144
Remote Similarity	0.6464	NPC469734
Remote Similarity	0.6463	NPC271792
Remote Similarity	0.646	NPC208060
Remote Similarity	0.6458	NPC54537
Remote Similarity	0.6455	NPC478083
Remote Similarity	0.6454	NPC473317
Remote Similarity	0.6454	NPC474896
Remote Similarity	0.6452	NPC3207
Remote Similarity	0.6452	NPC469928
Remote Similarity	0.645	NPC285923
Remote Similarity	0.6446	NPC472259
Remote Similarity	0.6445	NPC14288
Remote Similarity	0.644	NPC308906
Remote Similarity	0.6432	NPC303225
Remote Similarity	0.6432	NPC57398
Remote Similarity	0.6431	NPC66777
Remote Similarity	0.6429	NPC181081
Remote Similarity	0.6429	NPC31097
Remote Similarity	0.6429	NPC90229
Remote Similarity	0.6429	NPC46970
Remote Similarity	0.6426	NPC478012
Remote Similarity	0.6426	NPC160898
Remote Similarity	0.6417	NPC132631
Remote Similarity	0.6417	NPC103687
Remote Similarity	0.6417	NPC214142
Remote Similarity	0.6416	NPC476688
Remote Similarity	0.6416	NPC476686
Remote Similarity	0.6416	NPC105758
Remote Similarity	0.6414	NPC323969
Remote Similarity	0.6412	NPC39092
Remote Similarity	0.6411	NPC274842
Remote Similarity	0.6406	NPC322135
Remote Similarity	0.6402	NPC178858
Remote Similarity	0.6397	NPC244856
Remote Similarity	0.6395	NPC284888
Remote Similarity	0.6392	NPC124920
Remote Similarity	0.6392	NPC261251
Remote Similarity	0.6392	NPC118559
Remote Similarity	0.6392	NPC304307
Remote Similarity	0.6392	NPC476491
Remote Similarity	0.6392	NPC34580
Remote Similarity	0.639	NPC471944
Remote Similarity	0.6382	NPC179896
Remote Similarity	0.6381	NPC119006
Remote Similarity	0.6378	NPC125597
Remote Similarity	0.6377	NPC107836
Remote Similarity	0.6375	NPC250178
Remote Similarity	0.6375	NPC280714
Remote Similarity	0.6371	NPC306644
Remote Similarity	0.6371	NPC45850
Remote Similarity	0.6371	NPC236424
Remote Similarity	0.6367	NPC77101
Remote Similarity	0.6367	NPC253580
Remote Similarity	0.6367	NPC100547
Remote Similarity	0.636	NPC41679
Remote Similarity	0.636	NPC469727
Remote Similarity	0.636	NPC246658
Remote Similarity	0.636	NPC474188
Remote Similarity	0.6356	NPC23294
Remote Similarity	0.6349	NPC174760
Remote Similarity	0.6349	NPC272174
Remote Similarity	0.6349	NPC472099
Remote Similarity	0.6344	NPC477634
Remote Similarity	0.6342	NPC223409
Remote Similarity	0.6342	NPC95240
Remote Similarity	0.6337	NPC476098
Remote Similarity	0.6333	NPC472284
Remote Similarity	0.6332	NPC323752
Remote Similarity	0.6331	NPC472098
Remote Similarity	0.6328	NPC470126
Remote Similarity	0.6327	NPC278874
Remote Similarity	0.6327	NPC193238
Remote Similarity	0.6325	NPC194040
Remote Similarity	0.632	NPC329982
Remote Similarity	0.6316	NPC124086
Remote Similarity	0.6316	NPC85273
Remote Similarity	0.6316	NPC303951
Remote Similarity	0.6314	NPC313293
Remote Similarity	0.6312	NPC477066
Remote Similarity	0.6311	NPC475070
Remote Similarity	0.631	NPC136924
Remote Similarity	0.6309	NPC470003
Remote Similarity	0.6308	NPC478011
Remote Similarity	0.6305	NPC282247
Remote Similarity	0.6305	NPC31700
Remote Similarity	0.6304	NPC237978
Remote Similarity	0.6301	NPC82548
Remote Similarity	0.6296	NPC303374
Remote Similarity	0.6295	NPC476041
Remote Similarity	0.6295	NPC304926
Remote Similarity	0.6293	NPC54803
Remote Similarity	0.6293	NPC321592
Remote Similarity	0.6292	NPC472541
Remote Similarity	0.6292	NPC472542
Remote Similarity	0.6291	NPC314056
Remote Similarity	0.6289	NPC214980
Remote Similarity	0.6288	NPC478081
Remote Similarity	0.6287	NPC150447
Remote Similarity	0.6286	NPC314176
Remote Similarity	0.6285	NPC276657
Remote Similarity	0.6284	NPC473187
Remote Similarity	0.6284	NPC35042
Remote Similarity	0.6283	NPC153400
Remote Similarity	0.628	NPC237740
Remote Similarity	0.6275	NPC174672
Remote Similarity	0.6274	NPC471614
Remote Similarity	0.6271	NPC472289
Remote Similarity	0.627	NPC317572

Drug Structure

NPD7996 OpenBabel08211712032D 47 52 0 0 1 0 0 0 0 0999 V2000 -1.7601 0.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1473 2.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4563 1.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 2.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 0.3799 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 6.0622 -4.5000 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 6.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 0.5000 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 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.0000 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 -0.8090 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3301 -5.5000 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 6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -1.0000 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 10.3923 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 1.5388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 26 2 0 0 0 0 8 26 1 0 0 0 0 9 32 2 0 0 0 0 10 33 2 0 0 0 0 11 13 1 0 0 0 0 11 27 2 0 0 0 0 12 14 2 0 0 0 0 12 27 1 0 0 0 0 13 28 2 0 0 0 0 14 28 1 0 0 0 0 15 16 2 0 0 0 0 15 29 1 0 0 0 0 16 34 1 0 0 0 0 17 19 1 0 0 0 0 17 25 1 0 0 0 0 18 20 1 0 0 0 0 18 25 1 0 0 0 0 19 40 1 0 0 0 0 20 40 1 0 0 0 0 21 29 2 0 0 0 0 21 31 1 0 0 0 0 22 30 2 0 0 0 0 22 35 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 37 2 0 0 0 0 24 41 1 0 0 0 0 26 30 1 0 0 0 0 27 30 1 0 0 0 0 28 38 1 0 0 0 0 29 39 1 0 0 0 0 31 34 2 0 0 0 0 31 36 1 0 0 0 0 32 33 1 0 0 0 0 32 37 1 0 0 0 0 33 41 1 0 0 0 0 34 42 1 0 0 0 0 35 40 1 0 0 0 0 35 43 2 0 0 0 0 36 44 2 0 0 0 0 36 45 1 0 0 0 0 38 39 2 0 0 0 0 42 46 1 0 0 0 0 45 47 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	599.25
ALogP	-1.9522
MLogP	4.43
XLogP	11.142
HDA	8
HBD	2
Rotatable Bonds	12
TPSA	120.38
RO5 Violation	1