NPASS drugs

Drug Information

Drug ID:	NPD8261
Drug Name:	Org-2766
Molecular Formula:	C40H55N9O11S
Canonical SMILES:	NCCCC[C@H](C(=N[C@H](C(=O)O)Cc1ccccc1)O)N=C([C@@H](N=C([C@@H](N=C([C@@H](N=C([C@H](CCS(=O)(=O)C)N)O)CCC(=O)O)O)Cc1[nH]cnc1)O)Cc1ccccc1)O
Standard InCHI:	InChI=1S/C40H55N9O11S/c1-61(59,60)19-17-28(42)35(52)45-30(15-16-34(50)51)37(54)48-32(22-27-23-43-24-44-27)39(56)47-31(20-25-10-4-2-5-11-25)38(55)46-29(14-8-9-18-41)36(53)49-33(40(57)58)21-26-12-6-3-7-13-26/h2-7,10-13,23-24,28-33H,8-9,14-22,41-42H2,1H3,(H,43,44)(H,45,52)(H,46,55)(H,47,56)(H,48,54)(H,49,53)(H,50,51)(H,57,58)/t28-,29+,30-,31-,32-,33-/m0/s1
Standard InCHIKey:	QUCFVNGGGFLOES-ACQYNFKHSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8261

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	250
0.1-0.2	1990
0.2-0.3	11836
0.3-0.4	12731
0.4-0.5	2199
0.5-0.6	1593
0.6-0.7	279
0.7-0.8	11
0.8-0.85	1
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	0.8	NPC238945
Intermediate Similarity	0.7917	NPC323244
Intermediate Similarity	0.7773	NPC328924
Intermediate Similarity	0.7289	NPC69843
Intermediate Similarity	0.7282	NPC313504
Intermediate Similarity	0.7156	NPC110602
Intermediate Similarity	0.7156	NPC75726
Intermediate Similarity	0.7156	NPC31385
Intermediate Similarity	0.7105	NPC282531
Intermediate Similarity	0.707	NPC473376
Intermediate Similarity	0.7056	NPC476874
Intermediate Similarity	0.7032	NPC54981
Remote Similarity	0.6979	NPC171393
Remote Similarity	0.6979	NPC295452
Remote Similarity	0.6962	NPC477420
Remote Similarity	0.6962	NPC477418
Remote Similarity	0.6914	NPC477633
Remote Similarity	0.6895	NPC71238
Remote Similarity	0.6892	NPC282247
Remote Similarity	0.6878	NPC320968
Remote Similarity	0.6852	NPC54537
Remote Similarity	0.6849	NPC323927
Remote Similarity	0.6844	NPC281049
Remote Similarity	0.6842	NPC64216
Remote Similarity	0.683	NPC147983
Remote Similarity	0.683	NPC177996
Remote Similarity	0.6816	NPC54744
Remote Similarity	0.6815	NPC242872
Remote Similarity	0.6815	NPC125181
Remote Similarity	0.6815	NPC263117
Remote Similarity	0.681	NPC321708
Remote Similarity	0.68	NPC478013
Remote Similarity	0.6794	NPC62749
Remote Similarity	0.6791	NPC286696
Remote Similarity	0.6754	NPC473317
Remote Similarity	0.6732	NPC267885
Remote Similarity	0.6732	NPC477634
Remote Similarity	0.6714	NPC235684
Remote Similarity	0.6712	NPC478158
Remote Similarity	0.6709	NPC89987
Remote Similarity	0.6702	NPC185903
Remote Similarity	0.6702	NPC327477
Remote Similarity	0.6697	NPC54420
Remote Similarity	0.6697	NPC469308
Remote Similarity	0.6696	NPC75634
Remote Similarity	0.6683	NPC149155
Remote Similarity	0.6683	NPC203468
Remote Similarity	0.6683	NPC110500
Remote Similarity	0.668	NPC314056
Remote Similarity	0.6667	NPC126709
Remote Similarity	0.6667	NPC125597
Remote Similarity	0.6667	NPC248041
Remote Similarity	0.6667	NPC283219
Remote Similarity	0.6637	NPC162860
Remote Similarity	0.6635	NPC94752
Remote Similarity	0.6631	NPC18223
Remote Similarity	0.6631	NPC237812
Remote Similarity	0.6627	NPC321939
Remote Similarity	0.661	NPC63279
Remote Similarity	0.6606	NPC293917
Remote Similarity	0.6602	NPC469938
Remote Similarity	0.659	NPC272483
Remote Similarity	0.6582	NPC297642
Remote Similarity	0.6564	NPC478157
Remote Similarity	0.6549	NPC153980
Remote Similarity	0.6549	NPC6865
Remote Similarity	0.6546	NPC74619
Remote Similarity	0.6545	NPC153400
Remote Similarity	0.6538	NPC84827
Remote Similarity	0.6538	NPC145885
Remote Similarity	0.6538	NPC248454
Remote Similarity	0.6538	NPC14113
Remote Similarity	0.653	NPC100321
Remote Similarity	0.6518	NPC116555
Remote Similarity	0.6511	NPC156003
Remote Similarity	0.6507	NPC213468
Remote Similarity	0.6507	NPC267811
Remote Similarity	0.6504	NPC72956
Remote Similarity	0.6498	NPC478012
Remote Similarity	0.6498	NPC478011
Remote Similarity	0.6495	NPC213629
Remote Similarity	0.6488	NPC39092
Remote Similarity	0.6488	NPC78020
Remote Similarity	0.6484	NPC171317
Remote Similarity	0.6476	NPC471194
Remote Similarity	0.6476	NPC471193
Remote Similarity	0.6474	NPC210947
Remote Similarity	0.6473	NPC314176
Remote Similarity	0.6473	NPC314603
Remote Similarity	0.6468	NPC476491
Remote Similarity	0.6463	NPC477630
Remote Similarity	0.6463	NPC477635
Remote Similarity	0.6459	NPC111275
Remote Similarity	0.6439	NPC160105
Remote Similarity	0.6432	NPC477417
Remote Similarity	0.6432	NPC242923
Remote Similarity	0.6432	NPC477419
Remote Similarity	0.6432	NPC477118
Remote Similarity	0.6429	NPC165743
Remote Similarity	0.6422	NPC294693
Remote Similarity	0.6417	NPC478028
Remote Similarity	0.6415	NPC163055
Remote Similarity	0.6414	NPC150447
Remote Similarity	0.6409	NPC473640
Remote Similarity	0.6407	NPC477714
Remote Similarity	0.6402	NPC477120
Remote Similarity	0.6396	NPC475506
Remote Similarity	0.6391	NPC471192
Remote Similarity	0.6388	NPC113369
Remote Similarity	0.6387	NPC474877
Remote Similarity	0.6387	NPC475969
Remote Similarity	0.6387	NPC475859
Remote Similarity	0.6386	NPC314882
Remote Similarity	0.6385	NPC228835
Remote Similarity	0.6383	NPC19170
Remote Similarity	0.6372	NPC17059
Remote Similarity	0.6368	NPC193761
Remote Similarity	0.6368	NPC155143
Remote Similarity	0.6368	NPC71037
Remote Similarity	0.6364	NPC478029
Remote Similarity	0.6364	NPC477715
Remote Similarity	0.6364	NPC235501
Remote Similarity	0.6351	NPC219336
Remote Similarity	0.6351	NPC55772
Remote Similarity	0.635	NPC60537
Remote Similarity	0.6349	NPC126634
Remote Similarity	0.6345	NPC470729
Remote Similarity	0.6345	NPC477176
Remote Similarity	0.6345	NPC470730
Remote Similarity	0.6345	NPC477175
Remote Similarity	0.6336	NPC473310
Remote Similarity	0.6329	NPC63751
Remote Similarity	0.6318	NPC477177
Remote Similarity	0.631	NPC63109
Remote Similarity	0.6303	NPC15573
Remote Similarity	0.6303	NPC217372
Remote Similarity	0.6303	NPC297862
Remote Similarity	0.6303	NPC183662
Remote Similarity	0.629	NPC262898
Remote Similarity	0.6287	NPC319232
Remote Similarity	0.6287	NPC24370
Remote Similarity	0.6285	NPC478006
Remote Similarity	0.628	NPC474561
Remote Similarity	0.628	NPC49954
Remote Similarity	0.6279	NPC15102
Remote Similarity	0.6277	NPC313640
Remote Similarity	0.6276	NPC326363
Remote Similarity	0.6274	NPC11126
Remote Similarity	0.6273	NPC195239
Remote Similarity	0.6273	NPC157828
Remote Similarity	0.6272	NPC107077
Remote Similarity	0.6272	NPC223791
Remote Similarity	0.6269	NPC469975
Remote Similarity	0.6266	NPC475736
Remote Similarity	0.6262	NPC161143
Remote Similarity	0.6261	NPC471603
Remote Similarity	0.6261	NPC207020
Remote Similarity	0.6256	NPC473342
Remote Similarity	0.6256	NPC477167
Remote Similarity	0.6256	NPC315715
Remote Similarity	0.6255	NPC28945
Remote Similarity	0.6244	NPC179701
Remote Similarity	0.6244	NPC11445
Remote Similarity	0.6244	NPC314114
Remote Similarity	0.6226	NPC477119
Remote Similarity	0.6226	NPC59269
Remote Similarity	0.6216	NPC227582
Remote Similarity	0.6214	NPC282231
Remote Similarity	0.6214	NPC470203
Remote Similarity	0.621	NPC473763
Remote Similarity	0.621	NPC117244
Remote Similarity	0.6207	NPC80597
Remote Similarity	0.6207	NPC70922
Remote Similarity	0.6207	NPC75540
Remote Similarity	0.6207	NPC211572
Remote Similarity	0.6207	NPC212376
Remote Similarity	0.6205	NPC252338
Remote Similarity	0.6199	NPC106235
Remote Similarity	0.6199	NPC239660
Remote Similarity	0.6199	NPC202812
Remote Similarity	0.6196	NPC41982
Remote Similarity	0.6195	NPC300238
Remote Similarity	0.619	NPC25465
Remote Similarity	0.618	NPC470732
Remote Similarity	0.618	NPC470731
Remote Similarity	0.6175	NPC315555
Remote Similarity	0.6173	NPC325976
Remote Similarity	0.617	NPC308906
Remote Similarity	0.6168	NPC469896
Remote Similarity	0.6168	NPC153554
Remote Similarity	0.6165	NPC279918
Remote Similarity	0.6165	NPC470204
Remote Similarity	0.6161	NPC314557
Remote Similarity	0.6158	NPC469786
Remote Similarity	0.6158	NPC259644
Remote Similarity	0.6158	NPC73952
Remote Similarity	0.6158	NPC469765
Remote Similarity	0.6158	NPC469763
Remote Similarity	0.6158	NPC25008
Remote Similarity	0.6158	NPC469760

Drug Structure

NPD8261 OpenBabel08211713002D 73 75 0 0 1 0 0 0 0 0999 V2000 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 1.7321 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 7.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9067 -5.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2976 -5.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.7321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5000 -0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5000 -2.5981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5000 -2.5981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5000 0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1636 -5.9128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5055 -4.4347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -3.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -3.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8363 -3.6915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 -3.4641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 61 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 18 1 0 0 0 0 10 25 2 0 0 0 0 11 25 1 0 0 0 0 12 26 2 0 0 0 0 13 26 1 0 0 0 0 15 16 1 0 0 0 0 16 34 1 0 0 0 0 17 19 1 0 0 0 0 18 41 1 0 0 0 0 19 61 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 23 27 2 0 0 0 0 23 43 1 0 0 0 0 24 43 2 0 0 0 0 24 44 1 0 0 0 0 27 44 1 0 0 0 0 28 17 1 1 0 0 0 28 35 1 0 0 0 0 28 42 1 0 0 0 0 29 14 1 6 0 0 0 29 36 1 0 0 0 0 29 46 1 0 0 0 0 30 15 1 1 0 0 0 30 37 1 0 0 0 0 30 45 1 0 0 0 0 31 20 1 6 0 0 0 31 38 1 0 0 0 0 31 47 1 0 0 0 0 32 22 1 6 0 0 0 32 39 1 0 0 0 0 32 48 1 0 0 0 0 33 21 1 1 0 0 0 33 40 1 0 0 0 0 33 49 1 0 0 0 0 34 50 2 0 0 0 0 34 51 1 0 0 0 0 35 45 2 3 0 0 0 35 52 1 0 0 0 0 36 49 2 3 0 0 0 36 53 1 0 0 0 0 37 48 2 3 0 0 0 37 54 1 0 0 0 0 38 46 2 3 0 0 0 38 55 1 0 0 0 0 39 47 2 3 0 0 0 39 56 1 0 0 0 0 40 57 2 0 0 0 0 40 58 1 0 0 0 0 41 62 1 0 0 0 0 41 63 1 0 0 0 0 42 64 1 0 0 0 0 42 65 1 0 0 0 0 44 66 1 0 0 0 0 51 67 1 0 0 0 0 52 68 1 0 0 0 0 53 69 1 0 0 0 0 54 70 1 0 0 0 0 55 71 1 0 0 0 0 56 72 1 0 0 0 0 58 73 1 0 0 0 0 59 61 2 0 0 0 0 60 61 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011416
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	869.37
ALogP	-5.0749
MLogP	3.55
XLogP	1.886
HDA	20
HBD	10
Rotatable Bonds	37
TPSA	360.79
RO5 Violation	3