NPASS drugs

Drug Information

Drug ID:	NPD8105
Drug Name:	SB-206343
Molecular Formula:	C38H46N4O5
Canonical SMILES:	O[C@H]([C@@H](N=C([C@H](C(C)C)N=C(OCc1ccccc1)O)O)Cc1ccccc1)C[C@H](c1ncc([nH]1)C(=O)C(C)C)Cc1ccccc1
Standard InCHI:	InChI=1S/C38H46N4O5/c1-25(2)34(42-38(46)47-24-29-18-12-7-13-19-29)37(45)41-31(21-28-16-10-6-11-17-28)33(43)22-30(20-27-14-8-5-9-15-27)36-39-23-32(40-36)35(44)26(3)4/h5-19,23,25-26,30-31,33-34,43H,20-22,24H2,1-4H3,(H,39,40)(H,41,45)(H,42,46)/t30-,31+,33+,34+/m1/s1
Standard InCHIKey:	RQAVEWKEUKIFLD-LVPKLHHISA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8105

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	1350
0.2-0.3	8601
0.3-0.4	13051
0.4-0.5	5025
0.5-0.6	2104
0.6-0.7	503
0.7-0.8	6
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	0.7545	NPC238945
Intermediate Similarity	0.7325	NPC323244
Intermediate Similarity	0.7273	NPC328924
Intermediate Similarity	0.7143	NPC54537
Intermediate Similarity	0.7085	NPC242923
Intermediate Similarity	0.7004	NPC74619
Remote Similarity	0.6964	NPC63109
Remote Similarity	0.6933	NPC54981
Remote Similarity	0.6889	NPC113369
Remote Similarity	0.6883	NPC473317
Remote Similarity	0.6883	NPC17305
Remote Similarity	0.687	NPC308906
Remote Similarity	0.6867	NPC125597
Remote Similarity	0.6866	NPC280638
Remote Similarity	0.6856	NPC267811
Remote Similarity	0.6828	NPC471603
Remote Similarity	0.6822	NPC69843
Remote Similarity	0.6818	NPC282531
Remote Similarity	0.6818	NPC171393
Remote Similarity	0.6818	NPC295452
Remote Similarity	0.6814	NPC123839
Remote Similarity	0.6802	NPC193761
Remote Similarity	0.68	NPC71238
Remote Similarity	0.68	NPC266249
Remote Similarity	0.68	NPC116555
Remote Similarity	0.6798	NPC282247
Remote Similarity	0.6783	NPC12100
Remote Similarity	0.6768	NPC477633
Remote Similarity	0.6752	NPC64216
Remote Similarity	0.6711	NPC320968
Remote Similarity	0.6681	NPC229893
Remote Similarity	0.6667	NPC150447
Remote Similarity	0.6667	NPC187145
Remote Similarity	0.6638	NPC27041
Remote Similarity	0.6623	NPC478157
Remote Similarity	0.6615	NPC77101
Remote Similarity	0.6609	NPC467439
Remote Similarity	0.6609	NPC118940
Remote Similarity	0.6601	NPC478006
Remote Similarity	0.6595	NPC471192
Remote Similarity	0.6583	NPC160666
Remote Similarity	0.658	NPC54744
Remote Similarity	0.6578	NPC476874
Remote Similarity	0.6574	NPC314882
Remote Similarity	0.6556	NPC89987
Remote Similarity	0.6555	NPC24370
Remote Similarity	0.6555	NPC319232
Remote Similarity	0.6552	NPC477979
Remote Similarity	0.654	NPC130570
Remote Similarity	0.6538	NPC281049
Remote Similarity	0.6537	NPC471193
Remote Similarity	0.6537	NPC153980
Remote Similarity	0.6537	NPC6865
Remote Similarity	0.6537	NPC471194
Remote Similarity	0.6535	NPC323927
Remote Similarity	0.6528	NPC284678
Remote Similarity	0.6518	NPC477795
Remote Similarity	0.6518	NPC477796
Remote Similarity	0.6518	NPC477805
Remote Similarity	0.6518	NPC477806
Remote Similarity	0.6502	NPC182222
Remote Similarity	0.6498	NPC101676
Remote Similarity	0.6496	NPC312645
Remote Similarity	0.6494	NPC72956
Remote Similarity	0.649	NPC101350
Remote Similarity	0.6488	NPC935
Remote Similarity	0.6488	NPC267078
Remote Similarity	0.6481	NPC48938
Remote Similarity	0.6468	NPC94752
Remote Similarity	0.6466	NPC75634
Remote Similarity	0.6464	NPC477634
Remote Similarity	0.6461	NPC474357
Remote Similarity	0.6453	NPC147983
Remote Similarity	0.6453	NPC177996
Remote Similarity	0.645	NPC5145
Remote Similarity	0.6449	NPC28945
Remote Similarity	0.6449	NPC235685
Remote Similarity	0.6447	NPC473376
Remote Similarity	0.6447	NPC470500
Remote Similarity	0.6446	NPC470323
Remote Similarity	0.6444	NPC35761
Remote Similarity	0.6441	NPC48317
Remote Similarity	0.6438	NPC89508
Remote Similarity	0.6438	NPC527
Remote Similarity	0.6438	NPC133782
Remote Similarity	0.6438	NPC144474
Remote Similarity	0.6435	NPC127677
Remote Similarity	0.6435	NPC258062
Remote Similarity	0.6432	NPC156003
Remote Similarity	0.6432	NPC237978
Remote Similarity	0.6425	NPC138370
Remote Similarity	0.6423	NPC478010
Remote Similarity	0.6423	NPC478009
Remote Similarity	0.6422	NPC280290
Remote Similarity	0.642	NPC207686
Remote Similarity	0.6414	NPC63971
Remote Similarity	0.6414	NPC91868
Remote Similarity	0.6409	NPC209917
Remote Similarity	0.6407	NPC478158
Remote Similarity	0.6404	NPC98715
Remote Similarity	0.6402	NPC122436
Remote Similarity	0.6393	NPC323752
Remote Similarity	0.6391	NPC225821
Remote Similarity	0.6391	NPC243850
Remote Similarity	0.6391	NPC46225
Remote Similarity	0.6388	NPC475506
Remote Similarity	0.6385	NPC315467
Remote Similarity	0.6384	NPC233431
Remote Similarity	0.6384	NPC300139
Remote Similarity	0.6383	NPC36405
Remote Similarity	0.6376	NPC132539
Remote Similarity	0.6376	NPC470505
Remote Similarity	0.6375	NPC235885
Remote Similarity	0.6372	NPC100321
Remote Similarity	0.6368	NPC267343
Remote Similarity	0.636	NPC155143
Remote Similarity	0.6346	NPC314056
Remote Similarity	0.6341	NPC469975
Remote Similarity	0.6337	NPC326363
Remote Similarity	0.6336	NPC162860
Remote Similarity	0.6333	NPC311276
Remote Similarity	0.6331	NPC471614
Remote Similarity	0.6327	NPC474916
Remote Similarity	0.6327	NPC477041
Remote Similarity	0.6327	NPC470499
Remote Similarity	0.6327	NPC477044
Remote Similarity	0.6327	NPC473640
Remote Similarity	0.6318	NPC474896
Remote Similarity	0.6318	NPC2395
Remote Similarity	0.6318	NPC235684
Remote Similarity	0.6316	NPC285343
Remote Similarity	0.6314	NPC204491
Remote Similarity	0.6314	NPC203614
Remote Similarity	0.6311	NPC260434
Remote Similarity	0.6308	NPC152620
Remote Similarity	0.6304	NPC475070
Remote Similarity	0.6304	NPC477043
Remote Similarity	0.6303	NPC250178
Remote Similarity	0.6303	NPC136924
Remote Similarity	0.6292	NPC46970
Remote Similarity	0.6292	NPC31097
Remote Similarity	0.6287	NPC472285
Remote Similarity	0.6287	NPC471197
Remote Similarity	0.6286	NPC279189
Remote Similarity	0.6286	NPC200553
Remote Similarity	0.6281	NPC473506
Remote Similarity	0.628	NPC39092
Remote Similarity	0.6276	NPC323969
Remote Similarity	0.6274	NPC160105
Remote Similarity	0.6274	NPC478013
Remote Similarity	0.6272	NPC470497
Remote Similarity	0.6266	NPC271862
Remote Similarity	0.6265	NPC53534
Remote Similarity	0.6261	NPC165599
Remote Similarity	0.6261	NPC317701
Remote Similarity	0.6261	NPC471198
Remote Similarity	0.6261	NPC213629
Remote Similarity	0.626	NPC70155
Remote Similarity	0.626	NPC51854
Remote Similarity	0.6256	NPC265576
Remote Similarity	0.6255	NPC151976
Remote Similarity	0.6255	NPC41982
Remote Similarity	0.6255	NPC87856
Remote Similarity	0.625	NPC15801
Remote Similarity	0.625	NPC313504
Remote Similarity	0.625	NPC324149
Remote Similarity	0.625	NPC244741
Remote Similarity	0.625	NPC54420
Remote Similarity	0.6245	NPC475859
Remote Similarity	0.6245	NPC475969
Remote Similarity	0.6245	NPC322064
Remote Similarity	0.6245	NPC62995
Remote Similarity	0.6245	NPC474877
Remote Similarity	0.6245	NPC132211
Remote Similarity	0.6245	NPC471944
Remote Similarity	0.624	NPC258048
Remote Similarity	0.624	NPC148889
Remote Similarity	0.6239	NPC300688
Remote Similarity	0.6235	NPC174489
Remote Similarity	0.6235	NPC325976
Remote Similarity	0.6234	NPC213530
Remote Similarity	0.6234	NPC193267
Remote Similarity	0.6233	NPC314603
Remote Similarity	0.6233	NPC154339
Remote Similarity	0.623	NPC471977
Remote Similarity	0.623	NPC475644
Remote Similarity	0.623	NPC33949
Remote Similarity	0.623	NPC471190
Remote Similarity	0.623	NPC470486
Remote Similarity	0.6229	NPC267965
Remote Similarity	0.6228	NPC81535
Remote Similarity	0.6228	NPC477045
Remote Similarity	0.6228	NPC293917
Remote Similarity	0.6223	NPC314957
Remote Similarity	0.6222	NPC326422
Remote Similarity	0.6221	NPC477119
Remote Similarity	0.6221	NPC151939
Remote Similarity	0.622	NPC9729
Remote Similarity	0.622	NPC30456
Remote Similarity	0.6216	NPC278434

Drug Structure

NPD8105 OpenBabel08211713002D 51 54 0 0 1 0 0 0 0 0999 V2000 -7.6992 -1.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5495 0.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4556 1.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0092 0.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6539 3.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7472 -2.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5495 5.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8036 3.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6539 2.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5975 -3.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7472 -1.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6992 5.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3997 5.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0467 3.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8036 1.5643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4478 -2.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5975 -1.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6992 4.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3997 4.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7472 1.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2981 -1.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5975 -0.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1661 -1.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5495 3.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6992 -0.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0327 0.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0467 2.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4478 -1.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5495 4.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7472 0.0916 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2981 -0.3993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6570 -0.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4478 0.0916 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8489 0.0916 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6334 -0.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8969 -0.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9986 -0.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6992 1.5643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7943 -1.3758 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 -5.1483 0.0916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8489 1.0734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4478 1.0734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2105 -1.4213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9986 -1.3812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5495 1.0734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6992 2.5461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 0.9604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2981 1.5643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8489 -1.8721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3997 1.5643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 27 2 0 0 0 0 15 27 1 0 0 0 0 16 28 2 0 0 0 0 17 28 1 0 0 0 0 18 29 2 0 0 0 0 19 29 1 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 22 30 1 0 0 0 0 23 32 2 0 0 0 0 23 39 1 0 0 0 0 24 29 1 0 0 0 0 24 47 1 0 0 0 0 26 35 1 0 0 0 0 30 20 1 1 0 0 0 30 36 1 0 0 0 0 31 21 1 6 0 0 0 31 33 1 0 0 0 0 31 41 1 0 0 0 0 32 35 1 0 0 0 0 32 40 1 0 0 0 0 33 22 1 1 0 0 0 33 43 1 0 0 0 0 34 25 1 6 0 0 0 34 37 1 0 0 0 0 34 42 1 0 0 0 0 35 44 2 0 0 0 0 36 39 2 0 0 0 0 36 40 1 0 0 0 0 37 41 2 3 0 0 0 37 45 1 0 0 0 0 38 42 2 3 0 0 0 38 46 1 0 0 0 0 38 47 1 0 0 0 0 40 48 1 0 0 0 0 43 49 1 0 0 0 0 45 50 1 0 0 0 0 46 51 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000224
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	638.35
ALogP	0.525
MLogP	4.65
XLogP	11.574
HDA	9
HBD	4
Rotatable Bonds	24
TPSA	140.39
RO5 Violation	2