NPASS drugs

Drug Information

Drug ID:	NPD8049
Drug Name:	Laniquidar
Molecular Formula:	C37H36N4O3
Canonical SMILES:	COC(=O)c1cnc2n1CCc1c(C2=C2CCN(CC2)CCc2ccc(cc2)OCc2ccc3c(n2)cccc3)cccc1
Standard InCHI:	InChI=1S/C37H36N4O3/c1-43-37(42)34-24-38-36-35(32-8-4-2-6-27(32)19-23-41(34)36)29-17-21-40(22-18-29)20-16-26-10-14-31(15-11-26)44-25-30-13-12-28-7-3-5-9-33(28)39-30/h2-15,24H,16-23,25H2,1H3
Standard InCHIKey:	TULGGJGJQXESOO-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8049

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	489
0.1-0.2	3061
0.2-0.3	9749
0.3-0.4	8848
0.4-0.5	6063
0.5-0.6	1829
0.6-0.7	810
0.7-0.8	41
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	0.7571	NPC30540
Intermediate Similarity	0.7469	NPC260434
Intermediate Similarity	0.7409	NPC141053
Intermediate Similarity	0.7362	NPC287208
Intermediate Similarity	0.7339	NPC329631
Intermediate Similarity	0.7269	NPC242923
Intermediate Similarity	0.7257	NPC174758
Intermediate Similarity	0.7222	NPC101350
Intermediate Similarity	0.7208	NPC476287
Intermediate Similarity	0.7206	NPC187145
Intermediate Similarity	0.7183	NPC235685
Intermediate Similarity	0.7177	NPC314954
Intermediate Similarity	0.7171	NPC472031
Intermediate Similarity	0.7171	NPC472067
Intermediate Similarity	0.7171	NPC472066
Intermediate Similarity	0.7165	NPC53534
Intermediate Similarity	0.7155	NPC123839
Intermediate Similarity	0.7155	NPC267928
Intermediate Similarity	0.7155	NPC167860
Intermediate Similarity	0.7155	NPC123976
Intermediate Similarity	0.7155	NPC290689
Intermediate Similarity	0.7154	NPC122436
Intermediate Similarity	0.7131	NPC308906
Intermediate Similarity	0.711	NPC74619
Intermediate Similarity	0.7104	NPC26543
Intermediate Similarity	0.71	NPC198673
Intermediate Similarity	0.7098	NPC148889
Intermediate Similarity	0.7078	NPC274982
Intermediate Similarity	0.7071	NPC82548
Intermediate Similarity	0.7071	NPC266249
Intermediate Similarity	0.7068	NPC152620
Intermediate Similarity	0.7061	NPC472435
Intermediate Similarity	0.7051	NPC168911
Intermediate Similarity	0.7045	NPC216612
Intermediate Similarity	0.7045	NPC472436
Intermediate Similarity	0.7042	NPC174672
Intermediate Similarity	0.7031	NPC99891
Intermediate Similarity	0.7027	NPC472068
Intermediate Similarity	0.7024	NPC469554
Intermediate Similarity	0.7016	NPC472434
Intermediate Similarity	0.7008	NPC63109
Remote Similarity	0.6992	NPC19872
Remote Similarity	0.6992	NPC193267
Remote Similarity	0.6992	NPC213530
Remote Similarity	0.6989	NPC478009
Remote Similarity	0.6984	NPC160666
Remote Similarity	0.6979	NPC239954
Remote Similarity	0.6969	NPC182222
Remote Similarity	0.6964	NPC323969
Remote Similarity	0.6957	NPC101543
Remote Similarity	0.6943	NPC258048
Remote Similarity	0.6941	NPC295228
Remote Similarity	0.6938	NPC171393
Remote Similarity	0.6938	NPC295452
Remote Similarity	0.6926	NPC471614
Remote Similarity	0.6917	NPC476999
Remote Similarity	0.6914	NPC285343
Remote Similarity	0.6905	NPC471762
Remote Similarity	0.6904	NPC476138
Remote Similarity	0.6904	NPC475774
Remote Similarity	0.6904	NPC245816
Remote Similarity	0.6897	NPC161801
Remote Similarity	0.6891	NPC232727
Remote Similarity	0.689	NPC49547
Remote Similarity	0.6885	NPC26679
Remote Similarity	0.6885	NPC471603
Remote Similarity	0.6885	NPC118940
Remote Similarity	0.6885	NPC264176
Remote Similarity	0.6882	NPC56271
Remote Similarity	0.6875	NPC285558
Remote Similarity	0.687	NPC63971
Remote Similarity	0.687	NPC91868
Remote Similarity	0.687	NPC62995
Remote Similarity	0.6867	NPC60621
Remote Similarity	0.6865	NPC74575
Remote Similarity	0.6863	NPC478010
Remote Similarity	0.6853	NPC125597
Remote Similarity	0.6842	NPC27041
Remote Similarity	0.6835	NPC474916
Remote Similarity	0.6827	NPC472099
Remote Similarity	0.6827	NPC315467
Remote Similarity	0.6825	NPC2497
Remote Similarity	0.6821	NPC477633
Remote Similarity	0.6818	NPC313189
Remote Similarity	0.6816	NPC296482
Remote Similarity	0.6816	NPC202768
Remote Similarity	0.6816	NPC472098
Remote Similarity	0.6816	NPC53069
Remote Similarity	0.6813	NPC322482
Remote Similarity	0.6811	NPC116622
Remote Similarity	0.6811	NPC115595
Remote Similarity	0.6807	NPC476582
Remote Similarity	0.6807	NPC4071
Remote Similarity	0.6807	NPC476578
Remote Similarity	0.6805	NPC470500
Remote Similarity	0.6805	NPC36229
Remote Similarity	0.6805	NPC16452
Remote Similarity	0.6805	NPC476581
Remote Similarity	0.6803	NPC470020
Remote Similarity	0.6798	NPC257851
Remote Similarity	0.6797	NPC220852
Remote Similarity	0.6792	NPC295898
Remote Similarity	0.6791	NPC150447
Remote Similarity	0.6783	NPC28945
Remote Similarity	0.6782	NPC477795
Remote Similarity	0.6782	NPC477796
Remote Similarity	0.6782	NPC477805
Remote Similarity	0.6782	NPC477806
Remote Similarity	0.6777	NPC238457
Remote Similarity	0.6772	NPC66777
Remote Similarity	0.6767	NPC314882
Remote Similarity	0.6765	NPC212213
Remote Similarity	0.6762	NPC185782
Remote Similarity	0.6762	NPC469589
Remote Similarity	0.6761	NPC477979
Remote Similarity	0.6759	NPC319232
Remote Similarity	0.6759	NPC24370
Remote Similarity	0.6758	NPC196718
Remote Similarity	0.6756	NPC208522
Remote Similarity	0.675	NPC470586
Remote Similarity	0.6736	NPC81535
Remote Similarity	0.6733	NPC473317
Remote Similarity	0.6732	NPC186351
Remote Similarity	0.6732	NPC157931
Remote Similarity	0.6729	NPC478006
Remote Similarity	0.6722	NPC57398
Remote Similarity	0.6709	NPC280638
Remote Similarity	0.6708	NPC176538
Remote Similarity	0.6705	NPC477066
Remote Similarity	0.6694	NPC53144
Remote Similarity	0.6693	NPC132631
Remote Similarity	0.6693	NPC470018
Remote Similarity	0.6693	NPC102593
Remote Similarity	0.6693	NPC103687
Remote Similarity	0.6692	NPC81939
Remote Similarity	0.6681	NPC284678
Remote Similarity	0.668	NPC31930
Remote Similarity	0.668	NPC96405
Remote Similarity	0.668	NPC243850
Remote Similarity	0.668	NPC135549
Remote Similarity	0.668	NPC171409
Remote Similarity	0.6679	NPC478011
Remote Similarity	0.6679	NPC478081
Remote Similarity	0.6679	NPC77101
Remote Similarity	0.6667	NPC17305
Remote Similarity	0.6667	NPC47059
Remote Similarity	0.6667	NPC287437
Remote Similarity	0.6667	NPC329708
Remote Similarity	0.6667	NPC118832
Remote Similarity	0.6667	NPC475666
Remote Similarity	0.6667	NPC289086
Remote Similarity	0.6667	NPC274291
Remote Similarity	0.6667	NPC264166
Remote Similarity	0.6667	NPC165349
Remote Similarity	0.6667	NPC323752
Remote Similarity	0.6655	NPC314176
Remote Similarity	0.6654	NPC21638
Remote Similarity	0.6654	NPC165964
Remote Similarity	0.6654	NPC75179
Remote Similarity	0.6654	NPC476995
Remote Similarity	0.6654	NPC475253
Remote Similarity	0.6654	NPC470022
Remote Similarity	0.6653	NPC236668
Remote Similarity	0.6653	NPC149471
Remote Similarity	0.6653	NPC271215
Remote Similarity	0.664	NPC12100
Remote Similarity	0.6639	NPC472111
Remote Similarity	0.6639	NPC234197
Remote Similarity	0.6639	NPC477019
Remote Similarity	0.6627	NPC146976
Remote Similarity	0.6616	NPC478082
Remote Similarity	0.6616	NPC477067
Remote Similarity	0.6614	NPC130570
Remote Similarity	0.6614	NPC23614
Remote Similarity	0.6614	NPC473041
Remote Similarity	0.6614	NPC100079
Remote Similarity	0.6613	NPC202605
Remote Similarity	0.6613	NPC112206
Remote Similarity	0.6613	NPC318299
Remote Similarity	0.6603	NPC477861
Remote Similarity	0.6602	NPC255800
Remote Similarity	0.6602	NPC96584
Remote Similarity	0.66	NPC152768
Remote Similarity	0.66	NPC8022
Remote Similarity	0.66	NPC148183
Remote Similarity	0.66	NPC470799
Remote Similarity	0.6599	NPC5145
Remote Similarity	0.6598	NPC472259
Remote Similarity	0.6595	NPC219963
Remote Similarity	0.6589	NPC201508
Remote Similarity	0.6587	NPC17565
Remote Similarity	0.6586	NPC234078
Remote Similarity	0.6586	NPC221100
Remote Similarity	0.6586	NPC317752
Remote Similarity	0.6575	NPC210434
Remote Similarity	0.6573	NPC208284
Remote Similarity	0.6571	NPC323345
Remote Similarity	0.6571	NPC470164
Remote Similarity	0.657	NPC11017
Remote Similarity	0.6568	NPC472289

Drug Structure

NPD8049 OpenBabel08211712032D 44 50 0 0 0 0 0 0 0 0999 V2000 3.0217 -1.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9356 0.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5368 1.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7131 1.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5368 2.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2026 -0.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6707 0.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7575 1.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6707 2.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4746 5.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6086 4.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9387 0.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0727 1.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3406 5.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4746 3.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2575 5.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9895 2.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2575 2.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6235 -0.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1235 5.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9895 3.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2575 3.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6235 -0.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 0.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2066 2.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6086 5.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2470 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8047 1.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1235 2.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0727 2.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3406 4.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0245 0.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8047 2.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9960 -0.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1235 1.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2225 0.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5089 -0.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6359 1.4878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9387 2.9088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1235 4.4088 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 1.0219 -1.8215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5088 -0.9331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2066 3.9088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 43 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 27 2 0 0 0 0 7 28 2 0 0 0 0 8 32 2 0 0 0 0 9 33 2 0 0 0 0 10 14 1 0 0 0 0 10 26 2 0 0 0 0 11 15 2 0 0 0 0 11 26 1 0 0 0 0 12 13 2 0 0 0 0 12 28 1 0 0 0 0 13 30 1 0 0 0 0 14 31 2 0 0 0 0 15 31 1 0 0 0 0 16 20 1 0 0 0 0 16 26 1 0 0 0 0 17 21 1 0 0 0 0 17 29 1 0 0 0 0 18 22 1 0 0 0 0 18 29 1 0 0 0 0 19 23 1 0 0 0 0 19 27 1 0 0 0 0 20 40 1 0 0 0 0 21 40 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 34 2 0 0 0 0 24 38 1 0 0 0 0 25 30 1 0 0 0 0 25 44 1 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 29 35 2 0 0 0 0 30 39 2 0 0 0 0 31 44 1 0 0 0 0 32 35 1 0 0 0 0 33 39 1 0 0 0 0 34 37 1 0 0 0 0 34 41 1 0 0 0 0 35 36 1 0 0 0 0 36 38 2 0 0 0 0 36 41 1 0 0 0 0 37 42 2 0 0 0 0 37 43 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016280
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	584.28
ALogP	1.0405
MLogP	4.76
XLogP	7.839
HDA	6
HBD	0
Rotatable Bonds	9
TPSA	69.48
RO5 Violation	1