NPASS drugs

Drug Information

Drug ID:	NPD7711
Drug Name:	BQ-518
Molecular Formula:	C32H38N6O7S
Canonical SMILES:	CC(C[C@@H]1N=C(O)[C@H](N=C(O)[C@@H]2CCCN2C(=O)[C@H](N=C([C@H](N=C1O)Cc1c[nH]c2c1cccc2)O)CC(=O)O)c1cccs1)C
Standard InCHI:	InChI=1S/C32H38N6O7S/c1-17(2)13-21-28(41)34-22(14-18-16-33-20-8-4-3-7-19(18)20)29(42)36-23(15-26(39)40)32(45)38-11-5-9-24(38)30(43)37-27(31(44)35-21)25-10-6-12-46-25/h3-4,6-8,10,12,16-17,21-24,27,33H,5,9,11,13-15H2,1-2H3,(H,34,41)(H,35,44)(H,36,42)(H,37,43)(H,39,40)/t21-,22+,23+,24-,27+/m0/s1
Standard InCHIKey:	KXUDUVUGZWJNHV-QEXRHJMMSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7711

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	328
0.1-0.2	2563
0.2-0.3	15424
0.3-0.4	8302
0.4-0.5	1598
0.5-0.6	1655
0.6-0.7	831
0.7-0.8	176
0.8-0.85	12
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	0.88	NPC293917
Intermediate Similarity	0.8389	NPC75726
Intermediate Similarity	0.8389	NPC110602
Intermediate Similarity	0.8389	NPC31385
Intermediate Similarity	0.835	NPC213629
Intermediate Similarity	0.8293	NPC171317
Intermediate Similarity	0.8225	NPC153400
Intermediate Similarity	0.8116	NPC473640
Intermediate Similarity	0.8086	NPC475506
Intermediate Similarity	0.8077	NPC100321
Intermediate Similarity	0.8057	NPC473376
Intermediate Similarity	0.8048	NPC155143
Intermediate Similarity	0.8047	NPC75634
Intermediate Similarity	0.7991	NPC223791
Intermediate Similarity	0.7991	NPC478158
Intermediate Similarity	0.7991	NPC107077
Intermediate Similarity	0.7981	NPC54420
Intermediate Similarity	0.7974	NPC478028
Intermediate Similarity	0.7972	NPC478157
Intermediate Similarity	0.7907	NPC162860
Intermediate Similarity	0.7904	NPC478029
Intermediate Similarity	0.79	NPC79386
Intermediate Similarity	0.7892	NPC94752
Intermediate Similarity	0.7793	NPC193761
Intermediate Similarity	0.7783	NPC477714
Intermediate Similarity	0.7763	NPC54744
Intermediate Similarity	0.7752	NPC320968
Intermediate Similarity	0.7729	NPC63279
Intermediate Similarity	0.7729	NPC321708
Intermediate Similarity	0.7725	NPC272483
Intermediate Similarity	0.7696	NPC297642
Intermediate Similarity	0.7681	NPC17059
Intermediate Similarity	0.7658	NPC477715
Intermediate Similarity	0.7623	NPC281049
Intermediate Similarity	0.7621	NPC319232
Intermediate Similarity	0.7621	NPC24370
Intermediate Similarity	0.7619	NPC325976
Intermediate Similarity	0.7611	NPC64216
Intermediate Similarity	0.7598	NPC69843
Intermediate Similarity	0.7574	NPC314603
Intermediate Similarity	0.7569	NPC323927
Intermediate Similarity	0.755	NPC160105
Intermediate Similarity	0.7536	NPC228835
Intermediate Similarity	0.7532	NPC165743
Intermediate Similarity	0.7522	NPC326363
Intermediate Similarity	0.7512	NPC126709
Intermediate Similarity	0.7512	NPC248041
Intermediate Similarity	0.7512	NPC283219
Intermediate Similarity	0.75	NPC15102
Intermediate Similarity	0.75	NPC267885
Intermediate Similarity	0.7489	NPC155444
Intermediate Similarity	0.7489	NPC474877
Intermediate Similarity	0.7489	NPC475969
Intermediate Similarity	0.7489	NPC475859
Intermediate Similarity	0.7465	NPC476874
Intermediate Similarity	0.7465	NPC294693
Intermediate Similarity	0.7464	NPC235684
Intermediate Similarity	0.7463	NPC248454
Intermediate Similarity	0.7463	NPC14113
Intermediate Similarity	0.7463	NPC145885
Intermediate Similarity	0.7463	NPC84827
Intermediate Similarity	0.7454	NPC470497
Intermediate Similarity	0.7452	NPC165495
Intermediate Similarity	0.7451	NPC203468
Intermediate Similarity	0.7451	NPC149155
Intermediate Similarity	0.7451	NPC469938
Intermediate Similarity	0.7451	NPC110500
Intermediate Similarity	0.7449	NPC263117
Intermediate Similarity	0.7449	NPC125181
Intermediate Similarity	0.7449	NPC242872
Intermediate Similarity	0.7446	NPC470730
Intermediate Similarity	0.7446	NPC470729
Intermediate Similarity	0.7446	NPC477175
Intermediate Similarity	0.7446	NPC477176
Intermediate Similarity	0.7435	NPC476491
Intermediate Similarity	0.7425	NPC323752
Intermediate Similarity	0.7414	NPC477177
Intermediate Similarity	0.7406	NPC117244
Intermediate Similarity	0.7406	NPC473763
Intermediate Similarity	0.7403	NPC56109
Intermediate Similarity	0.7403	NPC191382
Intermediate Similarity	0.7386	NPC477630
Intermediate Similarity	0.7386	NPC477635
Intermediate Similarity	0.7385	NPC476073
Intermediate Similarity	0.7382	NPC63031
Intermediate Similarity	0.7382	NPC89987
Intermediate Similarity	0.7381	NPC321939
Intermediate Similarity	0.7379	NPC59269
Intermediate Similarity	0.7366	NPC229348
Intermediate Similarity	0.7361	NPC470499
Intermediate Similarity	0.7352	NPC143325
Intermediate Similarity	0.7343	NPC11126
Intermediate Similarity	0.7321	NPC163055
Intermediate Similarity	0.7309	NPC314056
Intermediate Similarity	0.7308	NPC91179
Intermediate Similarity	0.7295	NPC111275
Intermediate Similarity	0.7291	NPC474561
Intermediate Similarity	0.7291	NPC49954
Intermediate Similarity	0.7281	NPC131887
Intermediate Similarity	0.7277	NPC82370
Intermediate Similarity	0.7273	NPC19170
Intermediate Similarity	0.7257	NPC28945
Intermediate Similarity	0.7255	NPC78020
Intermediate Similarity	0.7243	NPC243716
Intermediate Similarity	0.7222	NPC478013
Intermediate Similarity	0.722	NPC314957
Intermediate Similarity	0.7217	NPC62749
Intermediate Similarity	0.7192	NPC477633
Intermediate Similarity	0.719	NPC71037
Intermediate Similarity	0.7179	NPC297862
Intermediate Similarity	0.7178	NPC477107
Intermediate Similarity	0.7178	NPC477108
Intermediate Similarity	0.7178	NPC477109
Intermediate Similarity	0.7177	NPC213468
Intermediate Similarity	0.7171	NPC63751
Intermediate Similarity	0.7168	NPC6865
Intermediate Similarity	0.7168	NPC153980
Intermediate Similarity	0.7156	NPC227582
Intermediate Similarity	0.7156	NPC262898
Intermediate Similarity	0.715	NPC211572
Intermediate Similarity	0.715	NPC80597
Intermediate Similarity	0.715	NPC75540
Intermediate Similarity	0.715	NPC70922
Intermediate Similarity	0.715	NPC212376
Intermediate Similarity	0.7149	NPC470731
Intermediate Similarity	0.7149	NPC470732
Intermediate Similarity	0.7143	NPC282231
Intermediate Similarity	0.7143	NPC164228
Intermediate Similarity	0.7137	NPC201831
Intermediate Similarity	0.7137	NPC17487
Intermediate Similarity	0.7136	NPC252338
Intermediate Similarity	0.7124	NPC72956
Intermediate Similarity	0.7123	NPC67288
Intermediate Similarity	0.7123	NPC472294
Intermediate Similarity	0.711	NPC179701
Intermediate Similarity	0.7109	NPC478012
Intermediate Similarity	0.7109	NPC478011
Intermediate Similarity	0.7109	NPC233936
Intermediate Similarity	0.71	NPC73952
Intermediate Similarity	0.71	NPC469765
Intermediate Similarity	0.71	NPC259644
Intermediate Similarity	0.71	NPC469786
Intermediate Similarity	0.71	NPC25008
Intermediate Similarity	0.71	NPC469760
Intermediate Similarity	0.71	NPC469763
Intermediate Similarity	0.7095	NPC55772
Intermediate Similarity	0.7095	NPC219336
Intermediate Similarity	0.7094	NPC279918
Intermediate Similarity	0.7093	NPC471194
Intermediate Similarity	0.7093	NPC471193
Intermediate Similarity	0.7089	NPC308931
Intermediate Similarity	0.7089	NPC99939
Intermediate Similarity	0.7089	NPC280290
Intermediate Similarity	0.7087	NPC473310
Intermediate Similarity	0.7082	NPC314176
Intermediate Similarity	0.7078	NPC156704
Intermediate Similarity	0.7074	NPC36405
Intermediate Similarity	0.7069	NPC474896
Intermediate Similarity	0.7064	NPC106235
Intermediate Similarity	0.7064	NPC239660
Intermediate Similarity	0.7061	NPC282247
Intermediate Similarity	0.7059	NPC220852
Intermediate Similarity	0.7059	NPC106771
Intermediate Similarity	0.7059	NPC23420
Intermediate Similarity	0.7059	NPC303820
Intermediate Similarity	0.7059	NPC205254
Intermediate Similarity	0.7056	NPC315555
Intermediate Similarity	0.7048	NPC217372
Intermediate Similarity	0.7048	NPC64436
Intermediate Similarity	0.7048	NPC183662
Intermediate Similarity	0.7048	NPC15573
Intermediate Similarity	0.7039	NPC31097
Intermediate Similarity	0.7035	NPC469743
Intermediate Similarity	0.7033	NPC478030
Intermediate Similarity	0.7032	NPC11445
Intermediate Similarity	0.7031	NPC474412
Intermediate Similarity	0.7027	NPC94211
Intermediate Similarity	0.7027	NPC475935
Intermediate Similarity	0.7027	NPC300183
Intermediate Similarity	0.7027	NPC52909
Intermediate Similarity	0.7026	NPC272174
Intermediate Similarity	0.7024	NPC311276
Intermediate Similarity	0.7024	NPC194640
Intermediate Similarity	0.7021	NPC214142
Intermediate Similarity	0.7016	NPC314882
Intermediate Similarity	0.7015	NPC200214
Intermediate Similarity	0.7013	NPC475736
Intermediate Similarity	0.7009	NPC229893
Intermediate Similarity	0.7	NPC471192
Remote Similarity	0.6996	NPC473317
Remote Similarity	0.6995	NPC469358
Remote Similarity	0.6995	NPC469762
Remote Similarity	0.6992	NPC304307
Remote Similarity	0.6992	NPC118559
Remote Similarity	0.6992	NPC261251
Remote Similarity	0.6992	NPC124920
Remote Similarity	0.6992	NPC34580
Remote Similarity	0.6986	NPC157828
Remote Similarity	0.6986	NPC195239
Remote Similarity	0.6982	NPC315491

Drug Structure

NPD7711 OpenBabel08211712032D 52 56 0 0 1 0 0 0 0 0999 V2000 1.8271 -5.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1226 -7.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5232 -4.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1110 -3.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4803 -3.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5287 -4.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7043 -2.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4858 -4.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6883 -2.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 -5.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3619 -3.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5297 0.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1709 -2.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0181 -6.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1709 -3.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1220 -3.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7097 -2.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.7834 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4483 -3.3698 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8605 -0.6045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0791 -3.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5078 -0.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1009 -2.8917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9945 -4.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6562 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6942 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6942 -3.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1220 -1.8798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8605 -4.1789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -4.4744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4483 -1.4135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1009 -1.8917 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 -3.8168 -1.0204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1770 0.6738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3035 -5.6299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6562 -2.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -0.3904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -4.3930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3035 0.8465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8222 -2.4305 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4310 -0.9287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1551 0.4659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6344 -6.3731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1562 -1.5257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4168 -0.7971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3987 -5.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 10 1 0 0 0 0 6 12 2 0 0 0 0 7 19 2 0 0 0 0 8 20 2 0 0 0 0 10 25 2 0 0 0 0 11 38 1 0 0 0 0 12 46 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 26 1 0 0 0 0 16 18 2 0 0 0 0 16 33 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 33 1 0 0 0 0 21 13 1 1 0 0 0 21 28 1 0 0 0 0 21 35 1 0 0 0 0 22 14 1 6 0 0 0 22 29 1 0 0 0 0 22 34 1 0 0 0 0 23 15 1 6 0 0 0 23 32 1 0 0 0 0 23 36 1 0 0 0 0 24 9 1 1 0 0 0 24 30 1 0 0 0 0 24 38 1 0 0 0 0 25 46 1 0 0 0 0 26 39 2 0 0 0 0 26 40 1 0 0 0 0 27 25 1 6 0 0 0 27 31 1 0 0 0 0 27 37 1 0 0 0 0 28 34 2 3 0 0 0 28 41 1 0 0 0 0 29 36 2 3 0 0 0 29 42 1 0 0 0 0 30 37 2 3 0 0 0 30 43 1 0 0 0 0 31 35 2 3 0 0 0 31 44 1 0 0 0 0 32 38 1 0 0 0 0 32 45 2 0 0 0 0 33 47 1 0 0 0 0 40 48 1 0 0 0 0 41 49 1 0 0 0 0 42 50 1 0 0 0 0 43 51 1 0 0 0 0 44 52 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008555
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	650.25
ALogP	-1.455
MLogP	3.44
XLogP	3.026
HDA	13
HBD	6
Rotatable Bonds	14
TPSA	232
RO5 Violation	2