NPASS drugs

Drug Information

Drug ID:	NPD2547
Drug Name:	noberastine
Molecular Formula:	C17H21N5O
Canonical SMILES:	Cc1ccc(o1)Cn1c(=NC2CCNCC2)[nH]c2c1nccc2
Standard InCHI:	InChI=1S/C17H21N5O/c1-12-4-5-14(23-12)11-22-16-15(3-2-8-19-16)21-17(22)20-13-6-9-18-10-7-13/h2-5,8,13,18H,6-7,9-11H2,1H3,(H,20,21)
Standard InCHIKey:	VNIOQSAWKLOGLY-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2547

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	677
0.1-0.2	8796
0.2-0.3	4914
0.3-0.4	11818
0.4-0.5	2388
0.5-0.6	1934
0.6-0.7	362
0.7-0.8	0
0.8-0.85	1
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	0.8009	NPC50511
Remote Similarity	0.6908	NPC40530
Remote Similarity	0.6908	NPC314281
Remote Similarity	0.688	NPC196718
Remote Similarity	0.6878	NPC101350
Remote Similarity	0.6862	NPC295452
Remote Similarity	0.6862	NPC171393
Remote Similarity	0.6842	NPC74619
Remote Similarity	0.6842	NPC168209
Remote Similarity	0.6835	NPC235685
Remote Similarity	0.6809	NPC102593
Remote Similarity	0.6802	NPC258048
Remote Similarity	0.6797	NPC122436
Remote Similarity	0.6791	NPC84853
Remote Similarity	0.6776	NPC210123
Remote Similarity	0.6766	NPC260434
Remote Similarity	0.6766	NPC160666
Remote Similarity	0.6761	NPC53534
Remote Similarity	0.6753	NPC243633
Remote Similarity	0.6753	NPC175150
Remote Similarity	0.6714	NPC161887
Remote Similarity	0.6712	NPC187558
Remote Similarity	0.6709	NPC187145
Remote Similarity	0.6681	NPC314954
Remote Similarity	0.6681	NPC242923
Remote Similarity	0.6667	NPC152620
Remote Similarity	0.6652	NPC118940
Remote Similarity	0.665	NPC476518
Remote Similarity	0.6622	NPC472062
Remote Similarity	0.6622	NPC472069
Remote Similarity	0.6622	NPC116555
Remote Similarity	0.6622	NPC472063
Remote Similarity	0.6618	NPC14651
Remote Similarity	0.6618	NPC121658
Remote Similarity	0.66	NPC63109
Remote Similarity	0.6595	NPC323969
Remote Similarity	0.6587	NPC111624
Remote Similarity	0.6565	NPC177996
Remote Similarity	0.6565	NPC147983
Remote Similarity	0.6562	NPC472259
Remote Similarity	0.6561	NPC103361
Remote Similarity	0.6561	NPC284338
Remote Similarity	0.6557	NPC75179
Remote Similarity	0.6557	NPC266551
Remote Similarity	0.6557	NPC219963
Remote Similarity	0.655	NPC476287
Remote Similarity	0.6545	NPC473814
Remote Similarity	0.6545	NPC78767
Remote Similarity	0.6542	NPC20249
Remote Similarity	0.6533	NPC472064
Remote Similarity	0.6532	NPC19872
Remote Similarity	0.653	NPC93390
Remote Similarity	0.6524	NPC472099
Remote Similarity	0.6522	NPC153452
Remote Similarity	0.652	NPC472070
Remote Similarity	0.65	NPC141053
Remote Similarity	0.6498	NPC257851
Remote Similarity	0.6498	NPC157931
Remote Similarity	0.649	NPC316756
Remote Similarity	0.6481	NPC308906
Remote Similarity	0.6476	NPC287208
Remote Similarity	0.6475	NPC148889
Remote Similarity	0.6471	NPC106824
Remote Similarity	0.6471	NPC66777
Remote Similarity	0.6471	NPC194740
Remote Similarity	0.6471	NPC471762
Remote Similarity	0.6468	NPC216612
Remote Similarity	0.6466	NPC305984
Remote Similarity	0.6457	NPC176538
Remote Similarity	0.6452	NPC63971
Remote Similarity	0.6452	NPC91868
Remote Similarity	0.6452	NPC472289
Remote Similarity	0.645	NPC50562
Remote Similarity	0.6444	NPC476138
Remote Similarity	0.6444	NPC245816
Remote Similarity	0.6435	NPC471603
Remote Similarity	0.6429	NPC478078
Remote Similarity	0.6429	NPC232727
Remote Similarity	0.6426	NPC26543
Remote Similarity	0.6425	NPC77061
Remote Similarity	0.6422	NPC134079
Remote Similarity	0.6422	NPC67658
Remote Similarity	0.6419	NPC123976
Remote Similarity	0.6419	NPC123839
Remote Similarity	0.6419	NPC167860
Remote Similarity	0.6417	NPC21461
Remote Similarity	0.6414	NPC289423
Remote Similarity	0.6414	NPC212766
Remote Similarity	0.6404	NPC476465
Remote Similarity	0.6404	NPC82548
Remote Similarity	0.6404	NPC266249
Remote Similarity	0.6396	NPC74153
Remote Similarity	0.6395	NPC267811
Remote Similarity	0.6393	NPC30540
Remote Similarity	0.639	NPC469554
Remote Similarity	0.6388	NPC472065
Remote Similarity	0.6384	NPC315957
Remote Similarity	0.638	NPC135950
Remote Similarity	0.6378	NPC150447
Remote Similarity	0.6376	NPC174758
Remote Similarity	0.6376	NPC174672
Remote Similarity	0.6375	NPC115595
Remote Similarity	0.6372	NPC270834
Remote Similarity	0.6371	NPC322482
Remote Similarity	0.6368	NPC469717
Remote Similarity	0.6367	NPC471614
Remote Similarity	0.6364	NPC180504
Remote Similarity	0.636	NPC107160
Remote Similarity	0.636	NPC323244
Remote Similarity	0.6356	NPC60621
Remote Similarity	0.6356	NPC90019
Remote Similarity	0.6356	NPC17305
Remote Similarity	0.6352	NPC36405
Remote Similarity	0.6352	NPC148183
Remote Similarity	0.6352	NPC152768
Remote Similarity	0.6352	NPC15801
Remote Similarity	0.6345	NPC125597
Remote Similarity	0.634	NPC250178
Remote Similarity	0.6339	NPC123395
Remote Similarity	0.6335	NPC473821
Remote Similarity	0.6335	NPC56271
Remote Similarity	0.6335	NPC226202
Remote Similarity	0.6327	NPC178664
Remote Similarity	0.6325	NPC27041
Remote Similarity	0.6323	NPC267928
Remote Similarity	0.6322	NPC49547
Remote Similarity	0.6322	NPC101543
Remote Similarity	0.6322	NPC207686
Remote Similarity	0.6318	NPC92111
Remote Similarity	0.6314	NPC54066
Remote Similarity	0.6311	NPC121327
Remote Similarity	0.6311	NPC121772
Remote Similarity	0.6309	NPC477979
Remote Similarity	0.6303	NPC229893
Remote Similarity	0.6303	NPC54214
Remote Similarity	0.6303	NPC130570
Remote Similarity	0.6296	NPC329631
Remote Similarity	0.6295	NPC165964
Remote Similarity	0.6293	NPC472098
Remote Similarity	0.6293	NPC264176
Remote Similarity	0.6291	NPC476419
Remote Similarity	0.6286	NPC472061
Remote Similarity	0.6285	NPC314882
Remote Similarity	0.6284	NPC476527
Remote Similarity	0.6279	NPC61011
Remote Similarity	0.6279	NPC16659
Remote Similarity	0.6274	NPC77101
Remote Similarity	0.6273	NPC76748
Remote Similarity	0.627	NPC182222
Remote Similarity	0.6266	NPC236668
Remote Similarity	0.6266	NPC282247
Remote Similarity	0.6256	NPC74382
Remote Similarity	0.6256	NPC206251
Remote Similarity	0.6256	NPC57398
Remote Similarity	0.6256	NPC143977
Remote Similarity	0.6255	NPC328924
Remote Similarity	0.625	NPC39092
Remote Similarity	0.625	NPC470018
Remote Similarity	0.6244	NPC33229
Remote Similarity	0.6239	NPC146976
Remote Similarity	0.6233	NPC265710
Remote Similarity	0.6229	NPC303658
Remote Similarity	0.6228	NPC475774
Remote Similarity	0.6227	NPC296527
Remote Similarity	0.6227	NPC224327
Remote Similarity	0.6225	NPC477805
Remote Similarity	0.6225	NPC477806
Remote Similarity	0.6225	NPC316224
Remote Similarity	0.6225	NPC477795
Remote Similarity	0.6225	NPC477796
Remote Similarity	0.6223	NPC26679
Remote Similarity	0.622	NPC184680
Remote Similarity	0.622	NPC240384
Remote Similarity	0.6218	NPC473317
Remote Similarity	0.6217	NPC243850
Remote Similarity	0.6215	NPC161801
Remote Similarity	0.6213	NPC274982
Remote Similarity	0.6207	NPC470020
Remote Similarity	0.6204	NPC39370
Remote Similarity	0.6204	NPC73994
Remote Similarity	0.6203	NPC213530
Remote Similarity	0.6203	NPC193267
Remote Similarity	0.6202	NPC25899
Remote Similarity	0.6201	NPC285558
Remote Similarity	0.6201	NPC132539
Remote Similarity	0.6195	NPC107287
Remote Similarity	0.6194	NPC470785
Remote Similarity	0.6194	NPC196449
Remote Similarity	0.6194	NPC41679
Remote Similarity	0.6194	NPC314222
Remote Similarity	0.6193	NPC46895
Remote Similarity	0.619	NPC285192
Remote Similarity	0.6189	NPC473186
Remote Similarity	0.6188	NPC307963
Remote Similarity	0.6188	NPC198673
Remote Similarity	0.6187	NPC478006
Remote Similarity	0.6186	NPC471197
Remote Similarity	0.6186	NPC83774
Remote Similarity	0.618	NPC54981
Remote Similarity	0.618	NPC146418

Drug Structure

NPD2547 OpenBabel08211702172D 25 28 0 0 0 0 0 0 0 0999 V2000 -1.1111 -4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2738 -3.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3783 -2.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 -1.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7044 -3.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 -1.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 -0.0055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -1.0739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 1.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.4013 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 -1.2044 -2.3904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 -0.5055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0169 2.3794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 3 2 0 0 0 0 2 8 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 12 2 0 0 0 0 5 14 2 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 19 2 0 0 0 0 9 18 1 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 20 1 0 0 0 0 14 23 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 17 20 2 3 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 24 1 0 0 0 0 21 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011193
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	311.17
ALogP	-1.3082
MLogP	2.67
XLogP	3.339
HDA	5
HBD	2
Rotatable Bonds	4
TPSA	65.69
RO5 Violation	0