NPASS drugs

Drug Information

Drug ID:	NPD8510
Drug Name:
Molecular Formula:	C48H66N5O10
Canonical SMILES:	OCCCC1=C(C)/C/2=C/N=c/3cc(OCCOCCOCCOC)c(cc3=N/C=C/3N=C(/C=c/4[n-]/c(=CC1=N2)/c(CC)c4CC)C(=C3C)CCCO)OCCOCCOCCOC
Standard InCHI:	InChI=1S/C48H66N5O10/c1-7-35-36(8-2)40-28-42-38(12-10-14-55)34(4)46(53-42)32-50-44-30-48(63-26-24-61-22-20-59-18-16-57-6)47(62-25-23-60-21-19-58-17-15-56-5)29-43(44)49-31-45-33(3)37(11-9-13-54)41(52-45)27-39(35)51-40/h27-32,54-55H,7-26H2,1-6H3/q-1/b39-27-,40-28-,41-27?,42-28?,45-31-,46-32-,49-31?,49-43+,50-32?,50-44+
Standard InCHIKey:	WUXHULIBBXBTMH-SKZGPEFTSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8510

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	380
0.1-0.2	2617
0.2-0.3	10122
0.3-0.4	8950
0.4-0.5	6086
0.5-0.6	2229
0.6-0.7	485
0.7-0.8	21
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	0.7385	NPC316981
Intermediate Similarity	0.7196	NPC315957
Intermediate Similarity	0.7193	NPC110151
Intermediate Similarity	0.7117	NPC266931
Intermediate Similarity	0.7116	NPC121772
Intermediate Similarity	0.7109	NPC195268
Intermediate Similarity	0.7109	NPC133140
Intermediate Similarity	0.7089	NPC251090
Intermediate Similarity	0.7072	NPC202605
Intermediate Similarity	0.7072	NPC112206
Intermediate Similarity	0.707	NPC476582
Intermediate Similarity	0.707	NPC4071
Intermediate Similarity	0.707	NPC476578
Intermediate Similarity	0.7064	NPC476581
Intermediate Similarity	0.7064	NPC36229
Intermediate Similarity	0.7064	NPC16452
Intermediate Similarity	0.7059	NPC290689
Intermediate Similarity	0.7048	NPC310118
Intermediate Similarity	0.7014	NPC469589
Intermediate Similarity	0.7005	NPC232727
Intermediate Similarity	0.7005	NPC219963
Remote Similarity	0.6995	NPC258773
Remote Similarity	0.6995	NPC226202
Remote Similarity	0.6995	NPC307963
Remote Similarity	0.6991	NPC173080
Remote Similarity	0.6983	NPC469792
Remote Similarity	0.6979	NPC295228
Remote Similarity	0.696	NPC213530
Remote Similarity	0.696	NPC193267
Remote Similarity	0.6959	NPC176538
Remote Similarity	0.6937	NPC174672
Remote Similarity	0.6933	NPC99891
Remote Similarity	0.6927	NPC31930
Remote Similarity	0.6923	NPC313189
Remote Similarity	0.692	NPC296482
Remote Similarity	0.692	NPC53069
Remote Similarity	0.692	NPC202768
Remote Similarity	0.6916	NPC473822
Remote Similarity	0.6912	NPC121658
Remote Similarity	0.6912	NPC14651
Remote Similarity	0.6905	NPC20249
Remote Similarity	0.6898	NPC267928
Remote Similarity	0.6889	NPC162530
Remote Similarity	0.688	NPC201508
Remote Similarity	0.6878	NPC472111
Remote Similarity	0.6872	NPC473513
Remote Similarity	0.6863	NPC476518
Remote Similarity	0.6861	NPC174758
Remote Similarity	0.6854	NPC76748
Remote Similarity	0.6852	NPC13880
Remote Similarity	0.6847	NPC135549
Remote Similarity	0.6844	NPC171409
Remote Similarity	0.6844	NPC96405
Remote Similarity	0.6842	NPC161887
Remote Similarity	0.6842	NPC266551
Remote Similarity	0.6837	NPC84853
Remote Similarity	0.683	NPC167860
Remote Similarity	0.683	NPC123976
Remote Similarity	0.6826	NPC60621
Remote Similarity	0.6822	NPC255800
Remote Similarity	0.6822	NPC96584
Remote Similarity	0.6822	NPC92111
Remote Similarity	0.6816	NPC82548
Remote Similarity	0.6808	NPC296527
Remote Similarity	0.6804	NPC477019
Remote Similarity	0.6804	NPC234197
Remote Similarity	0.6759	NPC279401
Remote Similarity	0.6759	NPC289786
Remote Similarity	0.6759	NPC79293
Remote Similarity	0.6757	NPC118832
Remote Similarity	0.6757	NPC47059
Remote Similarity	0.6757	NPC329708
Remote Similarity	0.6757	NPC274291
Remote Similarity	0.6757	NPC264166
Remote Similarity	0.6757	NPC165349
Remote Similarity	0.6743	NPC77555
Remote Similarity	0.6742	NPC199277
Remote Similarity	0.6742	NPC135887
Remote Similarity	0.674	NPC469592
Remote Similarity	0.674	NPC471080
Remote Similarity	0.6739	NPC308906
Remote Similarity	0.6729	NPC110741
Remote Similarity	0.6729	NPC32771
Remote Similarity	0.6727	NPC19872
Remote Similarity	0.6715	NPC111624
Remote Similarity	0.671	NPC174049
Remote Similarity	0.6708	NPC472434
Remote Similarity	0.67	NPC177404
Remote Similarity	0.6699	NPC283152
Remote Similarity	0.6698	NPC284559
Remote Similarity	0.6696	NPC26679
Remote Similarity	0.6696	NPC469594
Remote Similarity	0.6682	NPC285558
Remote Similarity	0.6682	NPC187558
Remote Similarity	0.6682	NPC118776
Remote Similarity	0.6682	NPC18487
Remote Similarity	0.6682	NPC287437
Remote Similarity	0.6681	NPC5145
Remote Similarity	0.6681	NPC170114
Remote Similarity	0.6681	NPC274982
Remote Similarity	0.6681	NPC11464
Remote Similarity	0.6667	NPC300114
Remote Similarity	0.6667	NPC474188
Remote Similarity	0.6653	NPC314954
Remote Similarity	0.665	NPC285635
Remote Similarity	0.6638	NPC214980
Remote Similarity	0.6638	NPC470549
Remote Similarity	0.6637	NPC475774
Remote Similarity	0.6623	NPC203168
Remote Similarity	0.6609	NPC8022
Remote Similarity	0.6609	NPC470799
Remote Similarity	0.6608	NPC219664
Remote Similarity	0.6607	NPC475070
Remote Similarity	0.6605	NPC46580
Remote Similarity	0.6595	NPC17565
Remote Similarity	0.6593	NPC287208
Remote Similarity	0.6593	NPC475910
Remote Similarity	0.6581	NPC280272
Remote Similarity	0.6581	NPC118121
Remote Similarity	0.6578	NPC470164
Remote Similarity	0.6578	NPC323345
Remote Similarity	0.6575	NPC326634
Remote Similarity	0.6569	NPC469554
Remote Similarity	0.6569	NPC25899
Remote Similarity	0.6567	NPC128115
Remote Similarity	0.6565	NPC235076
Remote Similarity	0.6564	NPC185782
Remote Similarity	0.6562	NPC476138
Remote Similarity	0.6562	NPC200836
Remote Similarity	0.6562	NPC245816
Remote Similarity	0.6562	NPC223427
Remote Similarity	0.6552	NPC204446
Remote Similarity	0.6552	NPC100079
Remote Similarity	0.6552	NPC23614
Remote Similarity	0.655	NPC251160
Remote Similarity	0.6548	NPC472436
Remote Similarity	0.6547	NPC470586
Remote Similarity	0.6542	NPC62069
Remote Similarity	0.6537	NPC288349
Remote Similarity	0.6535	NPC188420
Remote Similarity	0.6531	NPC477806
Remote Similarity	0.6531	NPC477796
Remote Similarity	0.6531	NPC477805
Remote Similarity	0.6531	NPC477795
Remote Similarity	0.653	NPC106937
Remote Similarity	0.6528	NPC74382
Remote Similarity	0.6528	NPC66083
Remote Similarity	0.6528	NPC206251
Remote Similarity	0.6524	NPC46451
Remote Similarity	0.6522	NPC476287
Remote Similarity	0.6522	NPC236668
Remote Similarity	0.6522	NPC271215
Remote Similarity	0.6522	NPC149471
Remote Similarity	0.6522	NPC478074
Remote Similarity	0.652	NPC476465
Remote Similarity	0.6516	NPC224928
Remote Similarity	0.6512	NPC314002
Remote Similarity	0.6511	NPC122463
Remote Similarity	0.6507	NPC242923
Remote Similarity	0.6494	NPC146976
Remote Similarity	0.6494	NPC472435
Remote Similarity	0.6489	NPC53144
Remote Similarity	0.6483	NPC122436
Remote Similarity	0.6483	NPC65277
Remote Similarity	0.6481	NPC171171
Remote Similarity	0.6478	NPC472098
Remote Similarity	0.6471	NPC194967
Remote Similarity	0.6465	NPC204717
Remote Similarity	0.6465	NPC84478
Remote Similarity	0.6461	NPC177056
Remote Similarity	0.6456	NPC48192
Remote Similarity	0.6452	NPC472068
Remote Similarity	0.6449	NPC470474
Remote Similarity	0.6449	NPC81175
Remote Similarity	0.6447	NPC308392
Remote Similarity	0.6446	NPC277351
Remote Similarity	0.6445	NPC312872
Remote Similarity	0.6444	NPC211813
Remote Similarity	0.6444	NPC295898
Remote Similarity	0.6444	NPC470678
Remote Similarity	0.6438	NPC12100
Remote Similarity	0.6437	NPC284141
Remote Similarity	0.6437	NPC78609
Remote Similarity	0.6435	NPC208284
Remote Similarity	0.6432	NPC476106
Remote Similarity	0.6432	NPC101543
Remote Similarity	0.6432	NPC471736
Remote Similarity	0.6426	NPC477533
Remote Similarity	0.6425	NPC263439
Remote Similarity	0.6419	NPC176127
Remote Similarity	0.6419	NPC220765
Remote Similarity	0.6416	NPC162484
Remote Similarity	0.6415	NPC194724
Remote Similarity	0.6415	NPC288943
Remote Similarity	0.641	NPC314270
Remote Similarity	0.6409	NPC99666
Remote Similarity	0.6407	NPC264176
Remote Similarity	0.6406	NPC204385
Remote Similarity	0.6405	NPC220852
Remote Similarity	0.6405	NPC141053

Drug Structure

NPD8510 OpenBabel08211713032D 65 69 0 0 0 0 0 0 0 0999 V2000 5.5062 -1.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9858 0.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3851 -0.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7299 -0.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0217 -8.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2064 0.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3383 -0.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0777 0.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3748 1.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7480 -0.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4556 0.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2312 -0.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7985 2.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7144 -2.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1847 -6.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5325 0.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3478 -6.3416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6956 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5108 -4.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0217 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5108 -3.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1847 0.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6739 -2.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5108 0.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8369 -1.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6739 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8348 -1.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4857 0.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4703 -0.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4703 0.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4754 -1.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4754 0.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0802 -0.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2132 0.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4302 -0.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3373 0.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0320 -0.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7480 0.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0205 -0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8348 0.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4857 -1.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0154 1.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9406 -0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9406 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9457 -1.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9457 1.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1264 -1.0534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1264 0.5103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0205 0.0000 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 2.8144 -2.1646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4806 1.2922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2580 3.5247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6808 -2.6131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1847 -7.7912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3694 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3478 -5.3752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8586 0.4832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6739 -3.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3478 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8369 -1.0263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8369 0.4832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2940 3.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1640 -1.7761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 5 56 1 0 0 0 0 6 57 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 13 54 1 0 0 0 0 14 55 1 0 0 0 0 15 17 1 0 0 0 0 15 56 1 0 0 0 0 16 18 1 0 0 0 0 16 57 1 0 0 0 0 17 58 1 0 0 0 0 18 59 1 0 0 0 0 19 21 1 0 0 0 0 19 58 1 0 0 0 0 20 22 1 0 0 0 0 20 59 1 0 0 0 0 21 60 1 0 0 0 0 22 61 1 0 0 0 0 23 25 1 0 0 0 0 23 60 1 0 0 0 0 24 26 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 27 39 2 0 0 0 0 27 41 1 0 0 0 0 28 40 2 0 0 0 0 28 42 1 0 0 0 0 29 43 1 0 0 0 0 29 47 2 0 0 0 0 30 44 1 0 0 0 0 30 48 2 0 0 0 0 31 45 2 0 0 0 0 31 49 1 0 0 0 0 32 46 2 0 0 0 0 32 50 1 0 0 0 0 33 37 2 0 0 0 0 33 45 1 0 0 0 0 34 38 2 0 0 0 0 34 46 1 0 0 0 0 35 36 2 0 0 0 0 35 39 1 0 0 0 0 36 40 1 0 0 0 0 37 41 1 0 0 0 0 38 42 1 0 0 0 0 39 51 1 0 0 0 0 40 51 1 0 0 0 0 41 52 2 0 0 0 0 42 53 2 0 0 0 0 43 44 1 0 0 0 0 43 49 2 0 0 0 0 44 50 2 0 0 0 0 45 52 1 0 0 0 0 46 53 1 0 0 0 0 47 48 1 0 0 0 0 47 62 1 0 0 0 0 48 63 1 0 0 0 0 54 64 1 0 0 0 0 55 65 1 0 0 0 0 M CHG 1 51 -1 M END $$$$

External Identifiers

TTD	DIB004607; DAP001406
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3081907; 23724967
ChEBI
CAS Number

Drug Properties

Molecular Weight	872.48
ALogP	-2.9854
MLogP	5.09
XLogP	0.168
HDA	15
HBD	2
Rotatable Bonds	36
TPSA	163.74
RO5 Violation	2