NPASS drugs

Drug Information

Drug ID:	NPD3406
Drug Name:	rispenzepine
Molecular Formula:	C19H20N4O2
Canonical SMILES:	CN1CCCC(C1)C(=O)N1c2ccccc2N=C(c2c1nccc2)O
Standard InCHI:	InChI=1S/C19H20N4O2/c1-22-11-5-6-13(12-22)19(25)23-16-9-3-2-8-15(16)21-18(24)14-7-4-10-20-17(14)23/h2-4,7-10,13H,5-6,11-12H2,1H3,(H,21,24)
Standard InCHIKey:	LPLNSPKKMWHFAU-UHFFFAOYSA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3406

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	300
0.1-0.2	3395
0.2-0.3	10592
0.3-0.4	11939
0.4-0.5	2192
0.5-0.6	1914
0.6-0.7	552
0.7-0.8	6
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	0.7194	NPC472289
Intermediate Similarity	0.7112	NPC471178
Intermediate Similarity	0.7109	NPC147983
Intermediate Similarity	0.7109	NPC177996
Intermediate Similarity	0.7059	NPC212125
Intermediate Similarity	0.7029	NPC29702
Remote Similarity	0.6955	NPC116622
Remote Similarity	0.6915	NPC59779
Remote Similarity	0.6915	NPC124542
Remote Similarity	0.6915	NPC471177
Remote Similarity	0.6906	NPC167400
Remote Similarity	0.686	NPC306397
Remote Similarity	0.6842	NPC471130
Remote Similarity	0.6825	NPC88970
Remote Similarity	0.6818	NPC285923
Remote Similarity	0.6806	NPC98187
Remote Similarity	0.6786	NPC248462
Remote Similarity	0.6776	NPC282247
Remote Similarity	0.6763	NPC165370
Remote Similarity	0.6758	NPC471323
Remote Similarity	0.6758	NPC230085
Remote Similarity	0.6758	NPC159630
Remote Similarity	0.6738	NPC263455
Remote Similarity	0.6736	NPC164664
Remote Similarity	0.6729	NPC471603
Remote Similarity	0.6715	NPC313421
Remote Similarity	0.6712	NPC107160
Remote Similarity	0.6702	NPC97367
Remote Similarity	0.6701	NPC476688
Remote Similarity	0.6701	NPC105758
Remote Similarity	0.6701	NPC476686
Remote Similarity	0.67	NPC473763
Remote Similarity	0.67	NPC117244
Remote Similarity	0.6684	NPC203754
Remote Similarity	0.6684	NPC150048
Remote Similarity	0.6684	NPC312860
Remote Similarity	0.6684	NPC476419
Remote Similarity	0.6682	NPC242923
Remote Similarity	0.6667	NPC474916
Remote Similarity	0.6635	NPC473376
Remote Similarity	0.6633	NPC317054
Remote Similarity	0.6633	NPC469938
Remote Similarity	0.6632	NPC56233
Remote Similarity	0.6619	NPC182507
Remote Similarity	0.6615	NPC162268
Remote Similarity	0.6598	NPC278874
Remote Similarity	0.6597	NPC25899
Remote Similarity	0.6596	NPC471132
Remote Similarity	0.6596	NPC107287
Remote Similarity	0.6587	NPC212213
Remote Similarity	0.6583	NPC24864
Remote Similarity	0.6583	NPC15840
Remote Similarity	0.6578	NPC477175
Remote Similarity	0.6578	NPC69843
Remote Similarity	0.6578	NPC470730
Remote Similarity	0.6574	NPC153980
Remote Similarity	0.6574	NPC6865
Remote Similarity	0.6573	NPC243850
Remote Similarity	0.6571	NPC471311
Remote Similarity	0.6571	NPC471313
Remote Similarity	0.6567	NPC228835
Remote Similarity	0.6561	NPC120070
Remote Similarity	0.6559	NPC112741
Remote Similarity	0.6557	NPC214827
Remote Similarity	0.6557	NPC472259
Remote Similarity	0.6557	NPC314930
Remote Similarity	0.6556	NPC328029
Remote Similarity	0.6549	NPC475969
Remote Similarity	0.6549	NPC475859
Remote Similarity	0.6545	NPC113812
Remote Similarity	0.654	NPC328596
Remote Similarity	0.654	NPC57398
Remote Similarity	0.654	NPC328318
Remote Similarity	0.6531	NPC273532
Remote Similarity	0.6528	NPC72956
Remote Similarity	0.652	NPC165743
Remote Similarity	0.6519	NPC65408
Remote Similarity	0.6517	NPC471322
Remote Similarity	0.6517	NPC243058
Remote Similarity	0.6509	NPC171393
Remote Similarity	0.6509	NPC200836
Remote Similarity	0.6509	NPC53144
Remote Similarity	0.6509	NPC295452
Remote Similarity	0.6504	NPC470729
Remote Similarity	0.6504	NPC477176
Remote Similarity	0.6502	NPC94752
Remote Similarity	0.6502	NPC478077
Remote Similarity	0.6502	NPC64216
Remote Similarity	0.6497	NPC208060
Remote Similarity	0.6493	NPC54537
Remote Similarity	0.6492	NPC212742
Remote Similarity	0.6489	NPC40070
Remote Similarity	0.6485	NPC207851
Remote Similarity	0.6485	NPC203635
Remote Similarity	0.6484	NPC470731
Remote Similarity	0.6482	NPC64436
Remote Similarity	0.648	NPC322488
Remote Similarity	0.6477	NPC224632
Remote Similarity	0.6477	NPC48192
Remote Similarity	0.6476	NPC474877
Remote Similarity	0.6471	NPC17059
Remote Similarity	0.6468	NPC477891
Remote Similarity	0.6465	NPC475024
Remote Similarity	0.6462	NPC41717
Remote Similarity	0.6462	NPC211813
Remote Similarity	0.6452	NPC54981
Remote Similarity	0.6449	NPC317373
Remote Similarity	0.6447	NPC249614
Remote Similarity	0.6447	NPC328924
Remote Similarity	0.6444	NPC132631
Remote Similarity	0.6444	NPC103687
Remote Similarity	0.6443	NPC478182
Remote Similarity	0.6443	NPC473057
Remote Similarity	0.6441	NPC272174
Remote Similarity	0.6439	NPC213629
Remote Similarity	0.6436	NPC288445
Remote Similarity	0.6435	NPC477549
Remote Similarity	0.6429	NPC114310
Remote Similarity	0.6429	NPC239954
Remote Similarity	0.6429	NPC40455
Remote Similarity	0.6429	NPC130570
Remote Similarity	0.6425	NPC256893
Remote Similarity	0.6422	NPC471194
Remote Similarity	0.6422	NPC90415
Remote Similarity	0.6422	NPC471193
Remote Similarity	0.6418	NPC16659
Remote Similarity	0.6416	NPC186351
Remote Similarity	0.6416	NPC323244
Remote Similarity	0.6413	NPC474896
Remote Similarity	0.6409	NPC470732
Remote Similarity	0.6409	NPC471192
Remote Similarity	0.6406	NPC129721
Remote Similarity	0.6404	NPC477177
Remote Similarity	0.6404	NPC470003
Remote Similarity	0.6402	NPC327592
Remote Similarity	0.64	NPC326575
Remote Similarity	0.64	NPC219848
Remote Similarity	0.6396	NPC313804
Remote Similarity	0.6396	NPC315804
Remote Similarity	0.6394	NPC198673
Remote Similarity	0.6393	NPC54744
Remote Similarity	0.639	NPC472323
Remote Similarity	0.6388	NPC156003
Remote Similarity	0.6386	NPC144114
Remote Similarity	0.6385	NPC472069
Remote Similarity	0.6385	NPC472063
Remote Similarity	0.6385	NPC472062
Remote Similarity	0.6384	NPC327095
Remote Similarity	0.6384	NPC312942
Remote Similarity	0.6384	NPC253987
Remote Similarity	0.6384	NPC31097
Remote Similarity	0.6381	NPC472541
Remote Similarity	0.6381	NPC472542
Remote Similarity	0.6378	NPC108469
Remote Similarity	0.6376	NPC320968
Remote Similarity	0.6373	NPC84508
Remote Similarity	0.6372	NPC2497
Remote Similarity	0.6368	NPC265710
Remote Similarity	0.6368	NPC256268
Remote Similarity	0.6368	NPC11126
Remote Similarity	0.6356	NPC476817
Remote Similarity	0.6351	NPC171317
Remote Similarity	0.6351	NPC168911
Remote Similarity	0.6348	NPC220852
Remote Similarity	0.6348	NPC63279
Remote Similarity	0.6343	NPC316403
Remote Similarity	0.6341	NPC141612
Remote Similarity	0.6341	NPC17273
Remote Similarity	0.6341	NPC135601
Remote Similarity	0.6339	NPC473317
Remote Similarity	0.6337	NPC317010
Remote Similarity	0.6336	NPC285343
Remote Similarity	0.6333	NPC472540
Remote Similarity	0.6333	NPC472539
Remote Similarity	0.6333	NPC470787
Remote Similarity	0.633	NPC85273
Remote Similarity	0.633	NPC254798
Remote Similarity	0.6327	NPC19170
Remote Similarity	0.6323	NPC308906
Remote Similarity	0.6321	NPC293917
Remote Similarity	0.6321	NPC138018
Remote Similarity	0.632	NPC297642
Remote Similarity	0.6318	NPC28848
Remote Similarity	0.6318	NPC14325
Remote Similarity	0.6313	NPC71238
Remote Similarity	0.6311	NPC220851
Remote Similarity	0.6308	NPC194881
Remote Similarity	0.6306	NPC469727
Remote Similarity	0.6305	NPC113626
Remote Similarity	0.6304	NPC89987
Remote Similarity	0.6303	NPC106824
Remote Similarity	0.6303	NPC329024
Remote Similarity	0.63	NPC319232
Remote Similarity	0.63	NPC24370
Remote Similarity	0.6296	NPC238457
Remote Similarity	0.6296	NPC472064
Remote Similarity	0.6294	NPC49217
Remote Similarity	0.6289	NPC293487
Remote Similarity	0.6289	NPC471122
Remote Similarity	0.6287	NPC164340

Drug Structure

NPD3406 OpenBabel08211703112D 26 29 0 0 1 0 0 0 0 0999 V2000 -5.0352 -0.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 2.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1490 2.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1085 -1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3232 1.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3676 2.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1113 -1.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 1.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0151 2.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6718 -0.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5457 0.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8571 0.5340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6346 1.5089 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6774 -0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1490 0.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0151 1.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2407 0.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6802 -0.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6790 1.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2379 0.0932 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 -4.8127 0.2392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9459 1.1235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3148 -1.6639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4565 2.7786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6740 -1.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 3 2 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 7 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 2 0 0 0 0 10 20 2 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 19 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 23 1 0 0 0 0 17 20 1 0 0 0 0 17 23 1 0 0 0 0 18 21 2 0 0 0 0 18 24 1 0 0 0 0 19 23 1 0 0 0 0 19 25 2 0 0 0 0 24 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005132
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	336.16
ALogP	-0.7548
MLogP	2.89
XLogP	2.829
HDA	6
HBD	1
Rotatable Bonds	4
TPSA	69.03
RO5 Violation	0