NPASS drugs

Drug Information

Drug ID:	NPD8522
Drug Name:
Molecular Formula:	C48H93NO8
Canonical SMILES:	CCCCCCCCCCCCCCCCCCCCCCCC(=N[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O
Standard InCHI:	InChI=1S/C48H93NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h35,37,41-43,45-48,50-51,53-55H,3-34,36,38-40H2,1-2H3,(H,49,52)/b37-35+/t41-,42+,43+,45+,46-,47+,48+/m0/s1
Standard InCHIKey:	POQRWMRXUOPCLD-GZXCKHLVSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8522

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	46
0.1-0.2	456
0.2-0.3	5445
0.3-0.4	14816
0.4-0.5	7194
0.5-0.6	2621
0.6-0.7	251
0.7-0.8	24
0.8-0.85	2
0.85-0.9	0
0.9-0.95	10
0.95-1	25

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
High Similarity	1.0	NPC242503
High Similarity	1.0	NPC139782
High Similarity	1.0	NPC74672
High Similarity	1.0	NPC43074
High Similarity	1.0	NPC209047
High Similarity	0.9882	NPC263545
High Similarity	0.9882	NPC473950
High Similarity	0.9882	NPC473581
High Similarity	0.9882	NPC186840
High Similarity	0.9882	NPC309898
High Similarity	0.9882	NPC475125
High Similarity	0.9882	NPC473604
High Similarity	0.9882	NPC15851
High Similarity	0.9882	NPC111567
High Similarity	0.9655	NPC282088
High Similarity	0.9655	NPC158445
High Similarity	0.9655	NPC256570
High Similarity	0.9655	NPC3568
High Similarity	0.9655	NPC192066
High Similarity	0.9655	NPC17290
High Similarity	0.9655	NPC156782
High Similarity	0.9655	NPC54961
High Similarity	0.9655	NPC157353
High Similarity	0.9651	NPC282705
High Similarity	0.9651	NPC182632
High Similarity	0.9438	NPC8098
High Similarity	0.9438	NPC197294
High Similarity	0.9438	NPC183449
High Similarity	0.9432	NPC262312
High Similarity	0.9432	NPC35269
High Similarity	0.9432	NPC70323
High Similarity	0.9432	NPC23454
High Similarity	0.9222	NPC45313
High Similarity	0.9205	NPC61894
High Similarity	0.9205	NPC475603
Intermediate Similarity	0.8469	NPC201128
Intermediate Similarity	0.8351	NPC477198
Intermediate Similarity	0.7921	NPC475918
Intermediate Similarity	0.7882	NPC288086
Intermediate Similarity	0.7653	NPC475503
Intermediate Similarity	0.7619	NPC103712
Intermediate Similarity	0.7619	NPC291196
Intermediate Similarity	0.7576	NPC475646
Intermediate Similarity	0.7558	NPC55652
Intermediate Similarity	0.7419	NPC476523
Intermediate Similarity	0.7396	NPC39290
Intermediate Similarity	0.7396	NPC159369
Intermediate Similarity	0.7386	NPC264417
Intermediate Similarity	0.7386	NPC217095
Intermediate Similarity	0.7308	NPC74035
Intermediate Similarity	0.7222	NPC29501
Intermediate Similarity	0.7143	NPC474833
Intermediate Similarity	0.7128	NPC228638
Intermediate Similarity	0.7097	NPC469469
Intermediate Similarity	0.7097	NPC21693
Intermediate Similarity	0.7097	NPC236649
Intermediate Similarity	0.7083	NPC208473
Intermediate Similarity	0.7079	NPC472174
Intermediate Similarity	0.7048	NPC55336
Intermediate Similarity	0.7043	NPC469943
Intermediate Similarity	0.7021	NPC474312
Remote Similarity	0.6966	NPC132938
Remote Similarity	0.6961	NPC189629
Remote Similarity	0.6947	NPC38295
Remote Similarity	0.6947	NPC473500
Remote Similarity	0.6947	NPC470313
Remote Similarity	0.6947	NPC156089
Remote Similarity	0.6939	NPC470284
Remote Similarity	0.6932	NPC474078
Remote Similarity	0.6923	NPC225978
Remote Similarity	0.6923	NPC271207
Remote Similarity	0.6923	NPC229655
Remote Similarity	0.6923	NPC206711
Remote Similarity	0.6923	NPC255175
Remote Similarity	0.6923	NPC326661
Remote Similarity	0.6915	NPC82799
Remote Similarity	0.6889	NPC472173
Remote Similarity	0.6875	NPC473308
Remote Similarity	0.6852	NPC315426
Remote Similarity	0.6848	NPC110813
Remote Similarity	0.6847	NPC314306
Remote Similarity	0.6824	NPC13143
Remote Similarity	0.6824	NPC294813
Remote Similarity	0.6809	NPC163362
Remote Similarity	0.6809	NPC127295
Remote Similarity	0.6804	NPC73166
Remote Similarity	0.68	NPC477865
Remote Similarity	0.68	NPC477866
Remote Similarity	0.6789	NPC475150
Remote Similarity	0.6778	NPC314678
Remote Similarity	0.6774	NPC316807
Remote Similarity	0.6774	NPC133377
Remote Similarity	0.6771	NPC142111
Remote Similarity	0.6771	NPC473315
Remote Similarity	0.6733	NPC472199
Remote Similarity	0.6733	NPC472197
Remote Similarity	0.6733	NPC270005
Remote Similarity	0.6733	NPC208537
Remote Similarity	0.6701	NPC477199
Remote Similarity	0.6696	NPC469865
Remote Similarity	0.6667	NPC472196
Remote Similarity	0.6667	NPC251026
Remote Similarity	0.6667	NPC472195
Remote Similarity	0.6667	NPC238090
Remote Similarity	0.6639	NPC313342
Remote Similarity	0.6639	NPC313333
Remote Similarity	0.6639	NPC314512
Remote Similarity	0.6639	NPC314451
Remote Similarity	0.6635	NPC175614
Remote Similarity	0.6632	NPC133226
Remote Similarity	0.6632	NPC470147
Remote Similarity	0.6609	NPC6531
Remote Similarity	0.6602	NPC470283
Remote Similarity	0.6602	NPC159698
Remote Similarity	0.6602	NPC472198
Remote Similarity	0.66	NPC470137
Remote Similarity	0.6548	NPC326524
Remote Similarity	0.6548	NPC325550
Remote Similarity	0.6548	NPC329003
Remote Similarity	0.6526	NPC470148
Remote Similarity	0.6526	NPC180725
Remote Similarity	0.6526	NPC470149
Remote Similarity	0.6522	NPC30196
Remote Similarity	0.6505	NPC320089
Remote Similarity	0.65	NPC475186
Remote Similarity	0.65	NPC118077
Remote Similarity	0.65	NPC204639
Remote Similarity	0.65	NPC125142
Remote Similarity	0.6496	NPC314268
Remote Similarity	0.6496	NPC67917
Remote Similarity	0.6496	NPC313802
Remote Similarity	0.6496	NPC477515
Remote Similarity	0.6475	NPC477793
Remote Similarity	0.6475	NPC329919
Remote Similarity	0.6471	NPC473311
Remote Similarity	0.6458	NPC100697
Remote Similarity	0.6458	NPC471420
Remote Similarity	0.6452	NPC3094
Remote Similarity	0.6444	NPC327753
Remote Similarity	0.6444	NPC327486
Remote Similarity	0.6444	NPC223174
Remote Similarity	0.6436	NPC248312
Remote Similarity	0.6429	NPC321030
Remote Similarity	0.6429	NPC473578
Remote Similarity	0.6423	NPC313962
Remote Similarity	0.6421	NPC248775
Remote Similarity	0.6415	NPC240372
Remote Similarity	0.6408	NPC302584
Remote Similarity	0.6408	NPC469410
Remote Similarity	0.6404	NPC268327
Remote Similarity	0.6404	NPC273215
Remote Similarity	0.6404	NPC261750
Remote Similarity	0.6404	NPC1111
Remote Similarity	0.6404	NPC279383
Remote Similarity	0.6404	NPC295444
Remote Similarity	0.64	NPC314361
Remote Similarity	0.6393	NPC314282
Remote Similarity	0.6392	NPC280367
Remote Similarity	0.6364	NPC192025
Remote Similarity	0.6364	NPC266718
Remote Similarity	0.6364	NPC475035
Remote Similarity	0.6364	NPC125253
Remote Similarity	0.6364	NPC253975
Remote Similarity	0.6355	NPC313440
Remote Similarity	0.6337	NPC475037
Remote Similarity	0.6333	NPC273185
Remote Similarity	0.6333	NPC474812
Remote Similarity	0.6327	NPC477390
Remote Similarity	0.6327	NPC20072
Remote Similarity	0.6327	NPC477385
Remote Similarity	0.6322	NPC277570
Remote Similarity	0.6321	NPC90583
Remote Similarity	0.632	NPC475472
Remote Similarity	0.6316	NPC474026
Remote Similarity	0.6296	NPC64348
Remote Similarity	0.6283	NPC133625
Remote Similarity	0.6281	NPC315783
Remote Similarity	0.6279	NPC477763
Remote Similarity	0.6279	NPC477762
Remote Similarity	0.6279	NPC477753
Remote Similarity	0.6279	NPC477750
Remote Similarity	0.6279	NPC477757
Remote Similarity	0.6279	NPC477755
Remote Similarity	0.627	NPC73829
Remote Similarity	0.627	NPC119794
Remote Similarity	0.6264	NPC45060
Remote Similarity	0.6264	NPC280065
Remote Similarity	0.6261	NPC60432
Remote Similarity	0.625	NPC31496
Remote Similarity	0.625	NPC150557
Remote Similarity	0.6239	NPC471637
Remote Similarity	0.6239	NPC57586
Remote Similarity	0.6239	NPC154132
Remote Similarity	0.6239	NPC2313
Remote Similarity	0.6239	NPC475157
Remote Similarity	0.6239	NPC475655
Remote Similarity	0.6239	NPC154127
Remote Similarity	0.6238	NPC470836
Remote Similarity	0.6237	NPC305223
Remote Similarity	0.622	NPC76999

Drug Structure

NPD8522 OpenBabel08211713032D 63 63 0 0 1 0 0 0 0 0999 V2000 -9.5263 20.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 21.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 20.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 19.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 18.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 17.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 16.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 14.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 13.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 13.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 11.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 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 -1.7321 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 2 0 0 0 0 36 38 1 0 0 0 0 38 44 1 0 0 0 0 39 50 1 0 0 0 0 40 56 1 0 0 0 0 41 40 1 6 0 0 0 41 42 1 0 0 0 0 41 49 1 0 0 0 0 42 37 1 6 0 0 0 42 51 1 0 0 0 0 43 39 1 6 0 0 0 43 45 1 0 0 0 0 43 57 1 0 0 0 0 44 49 2 3 0 0 0 44 52 1 0 0 0 0 45 46 1 0 0 0 0 45 53 1 1 0 0 0 46 47 1 0 0 0 0 46 54 1 6 0 0 0 47 48 1 0 0 0 0 47 55 1 1 0 0 0 48 56 1 6 0 0 0 48 57 1 0 0 0 0 50 58 1 0 0 0 0 51 59 1 0 0 0 0 52 60 1 0 0 0 0 53 61 1 0 0 0 0 54 62 1 0 0 0 0 55 63 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003254
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6475228
ChEBI
CAS Number

Drug Properties

Molecular Weight	811.69
ALogP	-11.3056
MLogP	5.75
XLogP	17.872
HDA	9
HBD	6
Rotatable Bonds	49
TPSA	152.2
RO5 Violation	3