NPASS drugs

Drug Information

Drug ID:	NPD8271
Drug Name:	FK-906
Molecular Formula:	C40H63N7O7
Canonical SMILES:	CC(CC[C@@H]([C@@H](N=C([C@@H](N(C(=O)[C@@H](OC(=O)N(CCN(C(=O)N1CCOCC1)C)C)Cc1ccccc1)C)Cc1cnc[nH]1)O)CC1CCCCC1)O)C
Standard InCHI:	InChI=1S/C40H63N7O7/c1-29(2)16-17-35(48)33(24-30-12-8-6-9-13-30)43-37(49)34(26-32-27-41-28-42-32)46(5)38(50)36(25-31-14-10-7-11-15-31)54-40(52)45(4)19-18-44(3)39(51)47-20-22-53-23-21-47/h7,10-11,14-15,27-30,33-36,48H,6,8-9,12-13,16-26H2,1-5H3,(H,41,42)(H,43,49)/t33-,34-,35-,36-/m0/s1
Standard InCHIKey:	ROLLOXGFWONEIX-ZYADHFCISA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8271

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	230
0.1-0.2	1246
0.2-0.3	7932
0.3-0.4	15896
0.4-0.5	2771
0.5-0.6	2088
0.6-0.7	676
0.7-0.8	49
0.8-0.85	1
0.85-0.9	1
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
High Similarity	0.8551	NPC238945
Intermediate Similarity	0.8111	NPC323244
Intermediate Similarity	0.7964	NPC328924
Intermediate Similarity	0.7727	NPC64216
Intermediate Similarity	0.7721	NPC54744
Intermediate Similarity	0.7661	NPC281049
Intermediate Similarity	0.7536	NPC54537
Intermediate Similarity	0.7523	NPC478157
Intermediate Similarity	0.7489	NPC89987
Intermediate Similarity	0.7478	NPC69843
Intermediate Similarity	0.7465	NPC320968
Intermediate Similarity	0.7454	NPC478158
Intermediate Similarity	0.743	NPC473376
Intermediate Similarity	0.7385	NPC54981
Intermediate Similarity	0.725	NPC314882
Intermediate Similarity	0.7248	NPC71238
Intermediate Similarity	0.7229	NPC323752
Intermediate Similarity	0.7215	NPC162860
Intermediate Similarity	0.7176	NPC476874
Intermediate Similarity	0.7161	NPC171393
Intermediate Similarity	0.7161	NPC295452
Intermediate Similarity	0.7149	NPC474196
Intermediate Similarity	0.7143	NPC474877
Intermediate Similarity	0.7143	NPC475969
Intermediate Similarity	0.7143	NPC475859
Intermediate Similarity	0.7137	NPC155444
Intermediate Similarity	0.713	NPC191382
Intermediate Similarity	0.713	NPC56109
Intermediate Similarity	0.7123	NPC54420
Intermediate Similarity	0.7118	NPC24370
Intermediate Similarity	0.7118	NPC319232
Intermediate Similarity	0.7117	NPC75634
Intermediate Similarity	0.71	NPC470729
Intermediate Similarity	0.71	NPC477175
Intermediate Similarity	0.71	NPC470730
Intermediate Similarity	0.71	NPC477176
Intermediate Similarity	0.7097	NPC315467
Intermediate Similarity	0.7082	NPC63279
Intermediate Similarity	0.7069	NPC477177
Intermediate Similarity	0.7061	NPC478006
Intermediate Similarity	0.7051	NPC475506
Intermediate Similarity	0.7051	NPC297642
Intermediate Similarity	0.7039	NPC165743
Intermediate Similarity	0.7022	NPC471192
Intermediate Similarity	0.7018	NPC155143
Intermediate Similarity	0.7016	NPC477633
Intermediate Similarity	0.7009	NPC282247
Intermediate Similarity	0.7	NPC478009
Intermediate Similarity	0.7	NPC478010
Intermediate Similarity	0.7	NPC125597
Intermediate Similarity	0.7	NPC94752
Remote Similarity	0.6974	NPC474195
Remote Similarity	0.6964	NPC6865
Remote Similarity	0.6964	NPC153980
Remote Similarity	0.6959	NPC100321
Remote Similarity	0.6948	NPC473763
Remote Similarity	0.6948	NPC117244
Remote Similarity	0.6947	NPC177996
Remote Similarity	0.6947	NPC147983
Remote Similarity	0.6941	NPC193761
Remote Similarity	0.694	NPC476491
Remote Similarity	0.6934	NPC213629
Remote Similarity	0.692	NPC72956
Remote Similarity	0.692	NPC314056
Remote Similarity	0.6912	NPC473640
Remote Similarity	0.6906	NPC223791
Remote Similarity	0.6906	NPC107077
Remote Similarity	0.6902	NPC477634
Remote Similarity	0.6888	NPC282531
Remote Similarity	0.6886	NPC475736
Remote Similarity	0.6881	NPC293917
Remote Similarity	0.6872	NPC477118
Remote Similarity	0.687	NPC473317
Remote Similarity	0.6863	NPC478011
Remote Similarity	0.6863	NPC478012
Remote Similarity	0.6844	NPC242923
Remote Similarity	0.684	NPC477120
Remote Similarity	0.6838	NPC478013
Remote Similarity	0.6837	NPC313504
Remote Similarity	0.6836	NPC314176
Remote Similarity	0.6835	NPC171317
Remote Similarity	0.6825	NPC228835
Remote Similarity	0.6814	NPC471193
Remote Similarity	0.6814	NPC471194
Remote Similarity	0.6812	NPC477714
Remote Similarity	0.6787	NPC150447
Remote Similarity	0.6786	NPC242872
Remote Similarity	0.6786	NPC125181
Remote Similarity	0.6786	NPC263117
Remote Similarity	0.6783	NPC313804
Remote Similarity	0.6783	NPC315804
Remote Similarity	0.6778	NPC28945
Remote Similarity	0.6761	NPC315555
Remote Similarity	0.6742	NPC300183
Remote Similarity	0.6732	NPC321939
Remote Similarity	0.6729	NPC17059
Remote Similarity	0.6723	NPC220852
Remote Similarity	0.672	NPC74619
Remote Similarity	0.6709	NPC160666
Remote Similarity	0.6708	NPC285343
Remote Similarity	0.6698	NPC469358
Remote Similarity	0.6697	NPC470497
Remote Similarity	0.6696	NPC477715
Remote Similarity	0.6682	NPC62749
Remote Similarity	0.6682	NPC201900
Remote Similarity	0.6682	NPC235684
Remote Similarity	0.668	NPC478029
Remote Similarity	0.668	NPC14812
Remote Similarity	0.6667	NPC473310
Remote Similarity	0.6667	NPC477119
Remote Similarity	0.6667	NPC326363
Remote Similarity	0.6653	NPC323198
Remote Similarity	0.6653	NPC475258
Remote Similarity	0.6652	NPC251936
Remote Similarity	0.6652	NPC470731
Remote Similarity	0.6652	NPC2395
Remote Similarity	0.6652	NPC470732
Remote Similarity	0.6651	NPC71037
Remote Similarity	0.6639	NPC477107
Remote Similarity	0.6639	NPC477108
Remote Similarity	0.6639	NPC477109
Remote Similarity	0.6638	NPC235885
Remote Similarity	0.6635	NPC11126
Remote Similarity	0.6624	NPC156003
Remote Similarity	0.662	NPC175474
Remote Similarity	0.6609	NPC313640
Remote Similarity	0.6606	NPC470499
Remote Similarity	0.6601	NPC62104
Remote Similarity	0.6601	NPC1390
Remote Similarity	0.6598	NPC478028
Remote Similarity	0.6598	NPC17487
Remote Similarity	0.6598	NPC201831
Remote Similarity	0.6594	NPC110602
Remote Similarity	0.6594	NPC75726
Remote Similarity	0.6594	NPC471603
Remote Similarity	0.6594	NPC31385
Remote Similarity	0.6593	NPC225821
Remote Similarity	0.659	NPC95783
Remote Similarity	0.6582	NPC244536
Remote Similarity	0.6582	NPC186351
Remote Similarity	0.6581	NPC474896
Remote Similarity	0.6579	NPC113369
Remote Similarity	0.6575	NPC267343
Remote Similarity	0.657	NPC184225
Remote Similarity	0.6567	NPC250178
Remote Similarity	0.6567	NPC308906
Remote Similarity	0.6565	NPC229348
Remote Similarity	0.6564	NPC258062
Remote Similarity	0.6564	NPC116555
Remote Similarity	0.656	NPC243716
Remote Similarity	0.6557	NPC248041
Remote Similarity	0.6557	NPC283219
Remote Similarity	0.6557	NPC126709
Remote Similarity	0.6556	NPC325976
Remote Similarity	0.6555	NPC100547
Remote Similarity	0.6553	NPC476446
Remote Similarity	0.6553	NPC78375
Remote Similarity	0.6553	NPC31097
Remote Similarity	0.6553	NPC469813
Remote Similarity	0.6549	NPC277350
Remote Similarity	0.6547	NPC313985
Remote Similarity	0.6547	NPC249150
Remote Similarity	0.6547	NPC195461
Remote Similarity	0.6547	NPC49196
Remote Similarity	0.6547	NPC79129
Remote Similarity	0.6547	NPC81654
Remote Similarity	0.6544	NPC321708
Remote Similarity	0.654	NPC909
Remote Similarity	0.654	NPC267885
Remote Similarity	0.654	NPC475338
Remote Similarity	0.6538	NPC272174
Remote Similarity	0.6532	NPC265576
Remote Similarity	0.6527	NPC223409
Remote Similarity	0.6527	NPC95240
Remote Similarity	0.6527	NPC322135
Remote Similarity	0.6522	NPC87856
Remote Similarity	0.652	NPC323927
Remote Similarity	0.6513	NPC304307
Remote Similarity	0.6513	NPC118559
Remote Similarity	0.6513	NPC261251
Remote Similarity	0.6513	NPC34580
Remote Similarity	0.6513	NPC124920
Remote Similarity	0.6511	NPC471506
Remote Similarity	0.6509	NPC14113
Remote Similarity	0.6509	NPC84827
Remote Similarity	0.6509	NPC145885
Remote Similarity	0.6509	NPC203614
Remote Similarity	0.6506	NPC477630
Remote Similarity	0.6506	NPC477635
Remote Similarity	0.65	NPC14288
Remote Similarity	0.6498	NPC19170
Remote Similarity	0.6497	NPC209509
Remote Similarity	0.6494	NPC221100
Remote Similarity	0.6494	NPC234078
Remote Similarity	0.6493	NPC110500
Remote Similarity	0.6493	NPC149155
Remote Similarity	0.6493	NPC469938
Remote Similarity	0.6493	NPC203468
Remote Similarity	0.6491	NPC314957
Remote Similarity	0.649	NPC160105

Drug Structure

NPD8271 OpenBabel08211713002D 57 60 0 0 1 0 0 0 0 0999 V2000 3.3596 6.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2256 5.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8988 5.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3007 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0916 3.9945 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 5.0916 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2256 4.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3007 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2256 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3596 3.9945 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 -3.5686 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4935 5.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4935 4.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1667 5.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1667 4.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8988 8.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7648 6.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7648 8.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6308 7.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4935 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 1.4945 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 0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3596 5.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3596 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 1.4945 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 1.6275 2.9945 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 1.6275 3.9945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5686 2.9945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1045 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0327 6.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 4.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 0.6581 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 0.7615 2.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0327 5.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3007 3.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 2.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8988 7.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 4.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 3.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 1.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1667 7.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 5.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6308 8.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 3.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -0.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 5.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 4.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 44 1 0 0 0 0 4 45 1 0 0 0 0 5 46 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 30 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 17 1 0 0 0 0 16 29 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 22 53 1 0 0 0 0 23 53 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 27 32 2 0 0 0 0 27 41 1 0 0 0 0 28 41 2 0 0 0 0 28 42 1 0 0 0 0 32 42 1 0 0 0 0 33 24 1 6 0 0 0 33 35 1 0 0 0 0 33 43 1 0 0 0 0 34 26 1 6 0 0 0 34 37 1 0 0 0 0 34 46 1 0 0 0 0 35 17 1 1 0 0 0 35 48 1 0 0 0 0 36 25 1 6 0 0 0 36 38 1 0 0 0 0 36 54 1 0 0 0 0 37 43 2 3 0 0 0 37 49 1 0 0 0 0 38 46 1 0 0 0 0 38 50 2 0 0 0 0 39 44 1 0 0 0 0 39 47 1 0 0 0 0 39 51 2 0 0 0 0 40 45 1 0 0 0 0 40 52 2 0 0 0 0 40 54 1 0 0 0 0 42 55 1 0 0 0 0 48 56 1 0 0 0 0 49 57 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001933
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	753.48
ALogP	-2.1583
MLogP	4.32
XLogP	7.041
HDA	14
HBD	3
Rotatable Bonds	30
TPSA	164.13
RO5 Violation	3