NPASS drugs

Drug Information

Drug ID:	NPD6040
Drug Name:
Molecular Formula:	C24H32N2O3
Canonical SMILES:	O=C(N([C@H]1CC[C@]2(C[C@@H]1N1CCCC1)CCCO2)C)Cc1cccc2c1cco2
Standard InCHI:	InChI=1S/C24H32N2O3/c1-25(23(27)16-18-6-4-7-22-19(18)9-15-28-22)20-8-11-24(10-5-14-29-24)17-21(20)26-12-2-3-13-26/h4,6-7,9,15,20-21H,2-3,5,8,10-14,16-17H2,1H3/t20-,21-,24-/m0/s1
Standard InCHIKey:	JMBYBVLCYODBJQ-HFMPRLQTSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6040

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	263
0.1-0.2	1282
0.2-0.3	4778
0.3-0.4	8070
0.4-0.5	4696
0.5-0.6	10515
0.6-0.7	1270
0.7-0.8	16
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	0.7584	NPC133817
Intermediate Similarity	0.7584	NPC476443
Intermediate Similarity	0.7243	NPC471651
Intermediate Similarity	0.7182	NPC471649
Intermediate Similarity	0.7172	NPC174783
Intermediate Similarity	0.7158	NPC308267
Intermediate Similarity	0.7135	NPC153631
Intermediate Similarity	0.7128	NPC471650
Intermediate Similarity	0.7077	NPC214629
Intermediate Similarity	0.7053	NPC303581
Intermediate Similarity	0.7053	NPC67978
Intermediate Similarity	0.7047	NPC99723
Intermediate Similarity	0.7044	NPC97086
Intermediate Similarity	0.7044	NPC67346
Intermediate Similarity	0.7031	NPC222524
Intermediate Similarity	0.7	NPC477258
Remote Similarity	0.6995	NPC311781
Remote Similarity	0.6978	NPC119669
Remote Similarity	0.6967	NPC38964
Remote Similarity	0.6961	NPC232533
Remote Similarity	0.6961	NPC140577
Remote Similarity	0.6961	NPC43069
Remote Similarity	0.6959	NPC27887
Remote Similarity	0.6954	NPC477259
Remote Similarity	0.6954	NPC169387
Remote Similarity	0.6947	NPC86469
Remote Similarity	0.6923	NPC115906
Remote Similarity	0.6906	NPC214239
Remote Similarity	0.6901	NPC82056
Remote Similarity	0.6879	NPC266425
Remote Similarity	0.6878	NPC475747
Remote Similarity	0.6878	NPC243483
Remote Similarity	0.6875	NPC227683
Remote Similarity	0.6856	NPC35680
Remote Similarity	0.6845	NPC41216
Remote Similarity	0.6836	NPC233707
Remote Similarity	0.6834	NPC141440
Remote Similarity	0.6833	NPC117674
Remote Similarity	0.6821	NPC121400
Remote Similarity	0.6816	NPC94499
Remote Similarity	0.6813	NPC281398
Remote Similarity	0.6802	NPC102760
Remote Similarity	0.68	NPC209858
Remote Similarity	0.68	NPC324117
Remote Similarity	0.6796	NPC290404
Remote Similarity	0.6796	NPC27798
Remote Similarity	0.6796	NPC93241
Remote Similarity	0.6774	NPC10429
Remote Similarity	0.6768	NPC83511
Remote Similarity	0.6768	NPC116007
Remote Similarity	0.6765	NPC293624
Remote Similarity	0.675	NPC208890
Remote Similarity	0.6749	NPC470646
Remote Similarity	0.6746	NPC157958
Remote Similarity	0.6744	NPC50583
Remote Similarity	0.674	NPC471646
Remote Similarity	0.674	NPC471647
Remote Similarity	0.6739	NPC68967
Remote Similarity	0.6731	NPC268077
Remote Similarity	0.6722	NPC297322
Remote Similarity	0.672	NPC135006
Remote Similarity	0.6719	NPC284842
Remote Similarity	0.6716	NPC24228
Remote Similarity	0.6703	NPC290038
Remote Similarity	0.6702	NPC469505
Remote Similarity	0.6699	NPC314100
Remote Similarity	0.6699	NPC72788
Remote Similarity	0.6699	NPC120671
Remote Similarity	0.6699	NPC226652
Remote Similarity	0.6699	NPC126211
Remote Similarity	0.6698	NPC313327
Remote Similarity	0.6684	NPC254700
Remote Similarity	0.6684	NPC469479
Remote Similarity	0.6683	NPC63152
Remote Similarity	0.6683	NPC207971
Remote Similarity	0.6683	NPC71124
Remote Similarity	0.6667	NPC144010
Remote Similarity	0.6667	NPC33256
Remote Similarity	0.6667	NPC478166
Remote Similarity	0.6667	NPC166979
Remote Similarity	0.6649	NPC164608
Remote Similarity	0.6649	NPC290927
Remote Similarity	0.6635	NPC286135
Remote Similarity	0.6634	NPC474432
Remote Similarity	0.6634	NPC66909
Remote Similarity	0.6634	NPC475713
Remote Similarity	0.6632	NPC471648
Remote Similarity	0.6631	NPC145830
Remote Similarity	0.6619	NPC476500
Remote Similarity	0.6618	NPC474427
Remote Similarity	0.6618	NPC138830
Remote Similarity	0.6617	NPC162694
Remote Similarity	0.6612	NPC476444
Remote Similarity	0.6602	NPC112937
Remote Similarity	0.6602	NPC46744
Remote Similarity	0.6602	NPC14622
Remote Similarity	0.6602	NPC73020
Remote Similarity	0.6602	NPC215098
Remote Similarity	0.6602	NPC70290
Remote Similarity	0.6602	NPC124302
Remote Similarity	0.6601	NPC226708
Remote Similarity	0.6598	NPC241055
Remote Similarity	0.6595	NPC470088
Remote Similarity	0.6595	NPC469539
Remote Similarity	0.6595	NPC469540
Remote Similarity	0.6592	NPC130976
Remote Similarity	0.6587	NPC316164
Remote Similarity	0.6587	NPC206007
Remote Similarity	0.6584	NPC64140
Remote Similarity	0.6584	NPC45389
Remote Similarity	0.6584	NPC283207
Remote Similarity	0.6584	NPC174122
Remote Similarity	0.6583	NPC298339
Remote Similarity	0.658	NPC473196
Remote Similarity	0.6578	NPC472406
Remote Similarity	0.6578	NPC58661
Remote Similarity	0.6576	NPC223873
Remote Similarity	0.657	NPC5374
Remote Similarity	0.6569	NPC254957
Remote Similarity	0.6561	NPC179170
Remote Similarity	0.6561	NPC25351
Remote Similarity	0.6561	NPC323443
Remote Similarity	0.6561	NPC180756
Remote Similarity	0.6559	NPC95526
Remote Similarity	0.6557	NPC207873
Remote Similarity	0.6557	NPC189908
Remote Similarity	0.6557	NPC158871
Remote Similarity	0.6557	NPC100573
Remote Similarity	0.6555	NPC202771
Remote Similarity	0.6555	NPC2173
Remote Similarity	0.6555	NPC119818
Remote Similarity	0.6555	NPC328700
Remote Similarity	0.6552	NPC283079
Remote Similarity	0.655	NPC138083
Remote Similarity	0.6549	NPC476220
Remote Similarity	0.6549	NPC160113
Remote Similarity	0.6545	NPC10051
Remote Similarity	0.6545	NPC299094
Remote Similarity	0.6545	NPC123153
Remote Similarity	0.6543	NPC470708
Remote Similarity	0.6538	NPC263337
Remote Similarity	0.6536	NPC64157
Remote Similarity	0.6536	NPC471316
Remote Similarity	0.6536	NPC278832
Remote Similarity	0.6536	NPC216149
Remote Similarity	0.6536	NPC307401
Remote Similarity	0.6536	NPC208170
Remote Similarity	0.6535	NPC234069
Remote Similarity	0.6534	NPC279596
Remote Similarity	0.6533	NPC149285
Remote Similarity	0.6528	NPC109238
Remote Similarity	0.6524	NPC472298
Remote Similarity	0.6522	NPC245522
Remote Similarity	0.6522	NPC114513
Remote Similarity	0.652	NPC204970
Remote Similarity	0.652	NPC196231
Remote Similarity	0.6517	NPC265793
Remote Similarity	0.6517	NPC276120
Remote Similarity	0.6515	NPC32064
Remote Similarity	0.651	NPC471396
Remote Similarity	0.6509	NPC246214
Remote Similarity	0.6509	NPC314596
Remote Similarity	0.6509	NPC308943
Remote Similarity	0.6508	NPC24232
Remote Similarity	0.6508	NPC38361
Remote Similarity	0.6508	NPC130015
Remote Similarity	0.6505	NPC198427
Remote Similarity	0.6497	NPC183103
Remote Similarity	0.6497	NPC329992
Remote Similarity	0.6492	NPC221992
Remote Similarity	0.649	NPC207239
Remote Similarity	0.6486	NPC122886
Remote Similarity	0.6485	NPC21425
Remote Similarity	0.6482	NPC327005
Remote Similarity	0.648	NPC106606
Remote Similarity	0.648	NPC53640
Remote Similarity	0.6473	NPC163867
Remote Similarity	0.6467	NPC469978
Remote Similarity	0.6465	NPC207721
Remote Similarity	0.6464	NPC62735
Remote Similarity	0.6464	NPC265181
Remote Similarity	0.6462	NPC80472
Remote Similarity	0.6462	NPC314946
Remote Similarity	0.6461	NPC470406
Remote Similarity	0.6458	NPC26353
Remote Similarity	0.6457	NPC59502
Remote Similarity	0.6452	NPC470019
Remote Similarity	0.6452	NPC55470
Remote Similarity	0.6447	NPC154922
Remote Similarity	0.6444	NPC194359
Remote Similarity	0.6444	NPC28641
Remote Similarity	0.6443	NPC35345
Remote Similarity	0.6443	NPC168409
Remote Similarity	0.6443	NPC231198
Remote Similarity	0.6442	NPC100863
Remote Similarity	0.644	NPC233776
Remote Similarity	0.6437	NPC141059
Remote Similarity	0.6435	NPC476258
Remote Similarity	0.6435	NPC304837
Remote Similarity	0.6432	NPC469642

Drug Structure

NPD6040 OpenBabel08211708292D 29 33 0 0 1 0 0 0 0 0999 V2000 -2.7026 -3.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4706 -5.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4706 -5.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3007 1.0055 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 -4.4347 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1667 0.5055 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 -5.5086 -1.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 -0.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1615 -4.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -4.0823 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 -6.5031 -2.0772 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 -0.1045 -1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 -0.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3007 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 -1.9945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9706 -2.4945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1667 -0.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 -1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 -0.9945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7026 -2.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 -3.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 -2.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9099 -1.1637 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 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 18 1 0 0 0 0 7 22 2 0 0 0 0 8 11 1 0 0 0 0 8 20 1 0 0 0 0 9 15 2 0 0 0 0 9 19 1 0 0 0 0 11 24 1 0 0 0 0 12 26 1 0 0 0 0 13 26 1 0 0 0 0 14 29 1 0 0 0 0 15 28 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 19 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 1 0 0 0 21 17 1 6 0 0 0 21 26 1 0 0 0 0 22 28 1 0 0 0 0 23 25 1 0 0 0 0 23 27 2 0 0 0 0 24 10 1 1 0 0 0 24 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004159
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	60768
ChEBI
CAS Number

Drug Properties

Molecular Weight	396.24
ALogP	-1.5288
MLogP	3.55
XLogP	3.451
HDA	4
HBD	0
Rotatable Bonds	6
TPSA	45.92
RO5 Violation	0