NPASS drugs

Drug Information

Drug ID:	NPD5726
Drug Name:
Molecular Formula:	C23H32N2O6
Canonical SMILES:	OC1(CCOCC1)CN1CCC(CC1)COc1noc2c1c(ccc2)O[C@H]1COCC1
Standard InCHI:	InChI=1S/C23H32N2O6/c26-23(7-12-27-13-8-23)16-25-9-4-17(5-10-25)14-29-22-21-19(30-18-6-11-28-15-18)2-1-3-20(21)31-24-22/h1-3,17-18,26H,4-16H2/t18-/m1/s1
Standard InCHIKey:	WLLOFQROROXOMO-GOSISDBHSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5726

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	261
0.1-0.2	1374
0.2-0.3	5024
0.3-0.4	7593
0.4-0.5	4850
0.5-0.6	9206
0.6-0.7	2575
0.7-0.8	7
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	0.7395	NPC116178
Intermediate Similarity	0.7361	NPC321166
Intermediate Similarity	0.7361	NPC217903
Intermediate Similarity	0.7243	NPC198160
Intermediate Similarity	0.7158	NPC264400
Intermediate Similarity	0.713	NPC329830
Intermediate Similarity	0.7019	NPC469437
Remote Similarity	0.6982	NPC470002
Remote Similarity	0.6982	NPC470001
Remote Similarity	0.698	NPC129578
Remote Similarity	0.6977	NPC15987
Remote Similarity	0.6968	NPC30749
Remote Similarity	0.6948	NPC234933
Remote Similarity	0.6927	NPC309692
Remote Similarity	0.6923	NPC305542
Remote Similarity	0.6872	NPC206109
Remote Similarity	0.6872	NPC114039
Remote Similarity	0.6854	NPC308895
Remote Similarity	0.6849	NPC212123
Remote Similarity	0.6845	NPC327005
Remote Similarity	0.6809	NPC477589
Remote Similarity	0.6809	NPC477587
Remote Similarity	0.6794	NPC475566
Remote Similarity	0.6791	NPC83019
Remote Similarity	0.6784	NPC469439
Remote Similarity	0.6779	NPC473562
Remote Similarity	0.6753	NPC13249
Remote Similarity	0.6751	NPC477586
Remote Similarity	0.6751	NPC477590
Remote Similarity	0.6751	NPC477588
Remote Similarity	0.6751	NPC477585
Remote Similarity	0.6745	NPC1820
Remote Similarity	0.6744	NPC204580
Remote Similarity	0.6726	NPC220241
Remote Similarity	0.6726	NPC295479
Remote Similarity	0.6721	NPC471015
Remote Similarity	0.6717	NPC477957
Remote Similarity	0.6711	NPC148391
Remote Similarity	0.6708	NPC471013
Remote Similarity	0.6708	NPC148896
Remote Similarity	0.6708	NPC180668
Remote Similarity	0.6699	NPC329992
Remote Similarity	0.6696	NPC182853
Remote Similarity	0.6683	NPC329816
Remote Similarity	0.6682	NPC241263
Remote Similarity	0.6681	NPC76478
Remote Similarity	0.6667	NPC472580
Remote Similarity	0.6667	NPC288759
Remote Similarity	0.6653	NPC324619
Remote Similarity	0.6653	NPC473833
Remote Similarity	0.6653	NPC475315
Remote Similarity	0.6652	NPC218303
Remote Similarity	0.6651	NPC264938
Remote Similarity	0.665	NPC476459
Remote Similarity	0.6637	NPC176113
Remote Similarity	0.6634	NPC40583
Remote Similarity	0.6633	NPC473996
Remote Similarity	0.6623	NPC134702
Remote Similarity	0.6623	NPC87560
Remote Similarity	0.6623	NPC195120
Remote Similarity	0.6622	NPC477827
Remote Similarity	0.6622	NPC477826
Remote Similarity	0.6622	NPC79130
Remote Similarity	0.6621	NPC155792
Remote Similarity	0.6612	NPC475533
Remote Similarity	0.6612	NPC107123
Remote Similarity	0.6609	NPC118189
Remote Similarity	0.6609	NPC253314
Remote Similarity	0.6607	NPC474366
Remote Similarity	0.6607	NPC14390
Remote Similarity	0.6606	NPC301292
Remote Similarity	0.6606	NPC313112
Remote Similarity	0.6598	NPC10904
Remote Similarity	0.6593	NPC114468
Remote Similarity	0.6593	NPC268223
Remote Similarity	0.6591	NPC202771
Remote Similarity	0.6591	NPC328700
Remote Similarity	0.6591	NPC119818
Remote Similarity	0.6591	NPC2173
Remote Similarity	0.6591	NPC286135
Remote Similarity	0.6583	NPC472636
Remote Similarity	0.6582	NPC285630
Remote Similarity	0.6582	NPC127059
Remote Similarity	0.6575	NPC476661
Remote Similarity	0.6567	NPC477958
Remote Similarity	0.6566	NPC472628
Remote Similarity	0.6564	NPC2905
Remote Similarity	0.6559	NPC326930
Remote Similarity	0.6559	NPC475301
Remote Similarity	0.655	NPC327269
Remote Similarity	0.655	NPC285623
Remote Similarity	0.655	NPC316368
Remote Similarity	0.655	NPC476238
Remote Similarity	0.655	NPC31627
Remote Similarity	0.655	NPC284236
Remote Similarity	0.6547	NPC16249
Remote Similarity	0.6545	NPC476662
Remote Similarity	0.6544	NPC308709
Remote Similarity	0.6538	NPC9475
Remote Similarity	0.6537	NPC474858
Remote Similarity	0.6537	NPC7560
Remote Similarity	0.6535	NPC265480
Remote Similarity	0.6535	NPC478048
Remote Similarity	0.6535	NPC149368
Remote Similarity	0.6534	NPC471978
Remote Similarity	0.6534	NPC328928
Remote Similarity	0.6533	NPC472421
Remote Similarity	0.6532	NPC13603
Remote Similarity	0.6531	NPC473015
Remote Similarity	0.6531	NPC473013
Remote Similarity	0.6531	NPC197252
Remote Similarity	0.6531	NPC235217
Remote Similarity	0.6531	NPC473014
Remote Similarity	0.6531	NPC209040
Remote Similarity	0.6531	NPC131579
Remote Similarity	0.6531	NPC236766
Remote Similarity	0.6531	NPC131568
Remote Similarity	0.6528	NPC261234
Remote Similarity	0.6522	NPC53640
Remote Similarity	0.652	NPC220582
Remote Similarity	0.652	NPC304839
Remote Similarity	0.652	NPC200708
Remote Similarity	0.6517	NPC133817
Remote Similarity	0.6517	NPC473194
Remote Similarity	0.6517	NPC122365
Remote Similarity	0.6517	NPC476443
Remote Similarity	0.6515	NPC132592
Remote Similarity	0.6515	NPC119134
Remote Similarity	0.6515	NPC160821
Remote Similarity	0.6513	NPC147145
Remote Similarity	0.651	NPC290291
Remote Similarity	0.651	NPC275055
Remote Similarity	0.6507	NPC321226
Remote Similarity	0.6507	NPC328856
Remote Similarity	0.6507	NPC314914
Remote Similarity	0.6507	NPC478047
Remote Similarity	0.6507	NPC120220
Remote Similarity	0.6507	NPC180210
Remote Similarity	0.6507	NPC478046
Remote Similarity	0.6507	NPC477828
Remote Similarity	0.6505	NPC472581
Remote Similarity	0.6502	NPC26353
Remote Similarity	0.6502	NPC80472
Remote Similarity	0.65	NPC472422
Remote Similarity	0.65	NPC23253
Remote Similarity	0.65	NPC471675
Remote Similarity	0.65	NPC471677
Remote Similarity	0.65	NPC244577
Remote Similarity	0.65	NPC474772
Remote Similarity	0.65	NPC471676
Remote Similarity	0.65	NPC474744
Remote Similarity	0.65	NPC263384
Remote Similarity	0.65	NPC472420
Remote Similarity	0.65	NPC472423
Remote Similarity	0.6497	NPC229190
Remote Similarity	0.6495	NPC188243
Remote Similarity	0.6495	NPC6407
Remote Similarity	0.6495	NPC129853
Remote Similarity	0.6495	NPC284550
Remote Similarity	0.6495	NPC110228
Remote Similarity	0.6495	NPC76445
Remote Similarity	0.6494	NPC157983
Remote Similarity	0.6494	NPC118154
Remote Similarity	0.6492	NPC85879
Remote Similarity	0.6492	NPC53255
Remote Similarity	0.6492	NPC478045
Remote Similarity	0.6489	NPC477825
Remote Similarity	0.6489	NPC293347
Remote Similarity	0.6488	NPC45124
Remote Similarity	0.6488	NPC74854
Remote Similarity	0.6488	NPC30655
Remote Similarity	0.6486	NPC317572
Remote Similarity	0.6482	NPC473016
Remote Similarity	0.6481	NPC56170
Remote Similarity	0.6481	NPC314633
Remote Similarity	0.648	NPC478086
Remote Similarity	0.648	NPC85162
Remote Similarity	0.648	NPC257097
Remote Similarity	0.648	NPC221432
Remote Similarity	0.648	NPC214166
Remote Similarity	0.648	NPC175504
Remote Similarity	0.648	NPC91560
Remote Similarity	0.648	NPC125894
Remote Similarity	0.648	NPC316816
Remote Similarity	0.648	NPC107177
Remote Similarity	0.648	NPC310130
Remote Similarity	0.648	NPC81697
Remote Similarity	0.648	NPC75049
Remote Similarity	0.648	NPC164980
Remote Similarity	0.648	NPC223812
Remote Similarity	0.648	NPC143896
Remote Similarity	0.648	NPC68104
Remote Similarity	0.648	NPC150408
Remote Similarity	0.648	NPC278249
Remote Similarity	0.648	NPC149026
Remote Similarity	0.648	NPC169591
Remote Similarity	0.648	NPC77794
Remote Similarity	0.648	NPC185276
Remote Similarity	0.648	NPC39329
Remote Similarity	0.6477	NPC118813

Drug Structure

NPD5726 OpenBabel08211708292D 32 36 0 0 1 0 0 0 0 0999 V2000 -2.6473 -0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9563 0.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9811 3.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4033 2.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9550 0.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9756 3.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3692 1.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3175 1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 2.3179 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2872 1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 0.9511 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 4.6962 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 0.9511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 1.5388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5656 2.5303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6280 1.0212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1835 2.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 2.5388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5962 2.1100 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 5.3590 3.1390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 19 1 0 0 0 0 3 20 2 0 0 0 0 4 9 1 0 0 0 0 4 17 1 0 0 0 0 5 10 1 0 0 0 0 5 17 1 0 0 0 0 6 11 1 0 0 0 0 6 18 1 0 0 0 0 7 12 1 0 0 0 0 7 23 1 0 0 0 0 8 13 1 0 0 0 0 8 23 1 0 0 0 0 9 25 1 0 0 0 0 10 25 1 0 0 0 0 11 28 1 0 0 0 0 12 27 1 0 0 0 0 13 27 1 0 0 0 0 14 17 1 0 0 0 0 14 29 1 0 0 0 0 15 18 1 0 0 0 0 15 28 1 0 0 0 0 16 23 1 0 0 0 0 16 25 1 0 0 0 0 18 30 1 1 0 0 0 19 21 2 0 0 0 0 19 30 1 0 0 0 0 20 21 1 0 0 0 0 20 31 1 0 0 0 0 21 22 1 0 0 0 0 22 24 2 0 0 0 0 22 29 1 0 0 0 0 23 26 1 0 0 0 0 24 31 1 0 0 0 0 26 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002902
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	53354764
ChEBI
CAS Number

Drug Properties

Molecular Weight	432.23
ALogP	-3.2062
MLogP	3.11
XLogP	1.826
HDA	4
HBD	1
Rotatable Bonds	8
TPSA	86.42
RO5 Violation	0