NPASS drugs

Drug Information

Drug ID:	NPD8410
Drug Name:
Molecular Formula:	C44H64N8O8
Canonical SMILES:	CCC(C(C(=NC(CO)(CO)C)O)N=C(CC(C(N=C(C(Cc1cnc[nH]1)N=C(C(N=C(CCc1cccnc1)O)Cc1ccccc1)O)O)CC1CCCCC1)O)O)C
Standard InCHI:	InChI=1S/C44H64N8O8/c1-4-29(2)40(43(60)52-44(3,26-53)27-54)51-39(57)23-37(55)34(20-30-12-7-5-8-13-30)49-42(59)36(22-33-25-46-28-47-33)50-41(58)35(21-31-14-9-6-10-15-31)48-38(56)18-17-32-16-11-19-45-24-32/h6,9-11,14-16,19,24-25,28-30,34-37,40,53-55H,4-5,7-8,12-13,17-18,20-23,26-27H2,1-3H3,(H,46,47)(H,48,56)(H,49,59)(H,50,58)(H,51,57)(H,52,60)
Standard InCHIKey:	NZGWKVVFXREROW-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8410

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	311
0.1-0.2	1760
0.2-0.3	13066
0.3-0.4	10987
0.4-0.5	2043
0.5-0.6	1658
0.6-0.7	920
0.7-0.8	144
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	0.8116	NPC238945
Intermediate Similarity	0.7953	NPC69843
Intermediate Similarity	0.7874	NPC320968
Intermediate Similarity	0.7721	NPC64216
Intermediate Similarity	0.7604	NPC314603
Intermediate Similarity	0.7583	NPC471603
Intermediate Similarity	0.7579	NPC160105
Intermediate Similarity	0.7573	NPC476874
Intermediate Similarity	0.757	NPC281049
Intermediate Similarity	0.7549	NPC265576
Intermediate Similarity	0.7547	NPC282247
Intermediate Similarity	0.7536	NPC54981
Intermediate Similarity	0.7524	NPC162860
Intermediate Similarity	0.7513	NPC470203
Intermediate Similarity	0.7512	NPC100321
Intermediate Similarity	0.7474	NPC476446
Intermediate Similarity	0.7474	NPC78375
Intermediate Similarity	0.7474	NPC469813
Intermediate Similarity	0.7465	NPC473317
Intermediate Similarity	0.746	NPC470204
Intermediate Similarity	0.7448	NPC63751
Intermediate Similarity	0.744	NPC475506
Intermediate Similarity	0.7437	NPC15102
Intermediate Similarity	0.7429	NPC323927
Intermediate Similarity	0.7429	NPC54420
Intermediate Similarity	0.7404	NPC193761
Intermediate Similarity	0.7404	NPC155143
Intermediate Similarity	0.7398	NPC59269
Intermediate Similarity	0.7396	NPC54988
Intermediate Similarity	0.7396	NPC474561
Intermediate Similarity	0.7396	NPC49954
Intermediate Similarity	0.7393	NPC71238
Intermediate Similarity	0.7385	NPC317054
Intermediate Similarity	0.7383	NPC54744
Intermediate Similarity	0.7382	NPC311276
Intermediate Similarity	0.7381	NPC475288
Intermediate Similarity	0.7379	NPC473640
Intermediate Similarity	0.7376	NPC95783
Intermediate Similarity	0.7368	NPC171393
Intermediate Similarity	0.7368	NPC295452
Intermediate Similarity	0.7364	NPC125597
Intermediate Similarity	0.7354	NPC469762
Intermediate Similarity	0.7346	NPC166492
Intermediate Similarity	0.7346	NPC473362
Intermediate Similarity	0.7336	NPC75634
Intermediate Similarity	0.7318	NPC130570
Intermediate Similarity	0.7312	NPC282531
Intermediate Similarity	0.7311	NPC314957
Intermediate Similarity	0.7302	NPC469785
Intermediate Similarity	0.7297	NPC323244
Intermediate Similarity	0.7292	NPC40779
Intermediate Similarity	0.7286	NPC233936
Intermediate Similarity	0.7277	NPC122141
Intermediate Similarity	0.7268	NPC201700
Intermediate Similarity	0.7251	NPC473376
Intermediate Similarity	0.725	NPC48938
Intermediate Similarity	0.7249	NPC211572
Intermediate Similarity	0.7249	NPC70922
Intermediate Similarity	0.7249	NPC75540
Intermediate Similarity	0.7249	NPC212376
Intermediate Similarity	0.7249	NPC80597
Intermediate Similarity	0.7244	NPC89987
Intermediate Similarity	0.7243	NPC5145
Intermediate Similarity	0.724	NPC282231
Intermediate Similarity	0.7236	NPC300688
Intermediate Similarity	0.7235	NPC251936
Intermediate Similarity	0.7228	NPC94752
Intermediate Similarity	0.7227	NPC471506
Intermediate Similarity	0.7222	NPC151939
Intermediate Similarity	0.722	NPC477167
Intermediate Similarity	0.722	NPC473342
Intermediate Similarity	0.7208	NPC329688
Intermediate Similarity	0.7208	NPC189812
Intermediate Similarity	0.7202	NPC477114
Intermediate Similarity	0.72	NPC477633
Intermediate Similarity	0.7196	NPC469763
Intermediate Similarity	0.7196	NPC259644
Intermediate Similarity	0.7196	NPC223791
Intermediate Similarity	0.7196	NPC469765
Intermediate Similarity	0.7196	NPC478158
Intermediate Similarity	0.7196	NPC25008
Intermediate Similarity	0.7196	NPC107077
Intermediate Similarity	0.7196	NPC469760
Intermediate Similarity	0.7196	NPC73952
Intermediate Similarity	0.7196	NPC469786
Intermediate Similarity	0.719	NPC469308
Intermediate Similarity	0.7189	NPC250835
Intermediate Similarity	0.7188	NPC279918
Intermediate Similarity	0.7179	NPC317430
Intermediate Similarity	0.7178	NPC163421
Intermediate Similarity	0.7178	NPC188387
Intermediate Similarity	0.717	NPC475070
Intermediate Similarity	0.7168	NPC328924
Intermediate Similarity	0.7164	NPC139291
Intermediate Similarity	0.7164	NPC163055
Intermediate Similarity	0.7164	NPC472108
Intermediate Similarity	0.7157	NPC213629
Intermediate Similarity	0.715	NPC116555
Intermediate Similarity	0.7143	NPC39092
Intermediate Similarity	0.7143	NPC469975
Intermediate Similarity	0.7143	NPC476492
Intermediate Similarity	0.7143	NPC62749
Intermediate Similarity	0.7143	NPC474707
Intermediate Similarity	0.7135	NPC230869
Intermediate Similarity	0.7113	NPC194640
Intermediate Similarity	0.7111	NPC156003
Intermediate Similarity	0.711	NPC478157
Intermediate Similarity	0.7108	NPC317030
Intermediate Similarity	0.7105	NPC325903
Intermediate Similarity	0.7101	NPC474177
Intermediate Similarity	0.71	NPC141377
Intermediate Similarity	0.7091	NPC473310
Intermediate Similarity	0.7089	NPC470500
Intermediate Similarity	0.7079	NPC472110
Intermediate Similarity	0.7079	NPC472109
Intermediate Similarity	0.7078	NPC471192
Intermediate Similarity	0.7078	NPC472027
Intermediate Similarity	0.7073	NPC65215
Intermediate Similarity	0.7073	NPC173028
Intermediate Similarity	0.7071	NPC472123
Intermediate Similarity	0.7067	NPC107160
Intermediate Similarity	0.7062	NPC225018
Intermediate Similarity	0.7053	NPC304187
Intermediate Similarity	0.7053	NPC324149
Intermediate Similarity	0.7053	NPC477166
Intermediate Similarity	0.705	NPC68354
Intermediate Similarity	0.7048	NPC474877
Intermediate Similarity	0.7048	NPC171317
Intermediate Similarity	0.7048	NPC475969
Intermediate Similarity	0.7048	NPC475859
Intermediate Similarity	0.7037	NPC321911
Intermediate Similarity	0.7031	NPC158055
Intermediate Similarity	0.703	NPC307191
Intermediate Similarity	0.7024	NPC204565
Intermediate Similarity	0.702	NPC89562
Intermediate Similarity	0.7018	NPC153980
Intermediate Similarity	0.7018	NPC75726
Intermediate Similarity	0.7018	NPC6865
Intermediate Similarity	0.7018	NPC31385
Intermediate Similarity	0.7018	NPC110602
Intermediate Similarity	0.7009	NPC470505
Intermediate Similarity	0.7004	NPC477176
Intermediate Similarity	0.7004	NPC470730
Intermediate Similarity	0.7004	NPC477175
Intermediate Similarity	0.7004	NPC470729
Remote Similarity	0.699	NPC321708
Remote Similarity	0.6987	NPC63279
Remote Similarity	0.6986	NPC133366
Remote Similarity	0.6984	NPC179787
Remote Similarity	0.6984	NPC114209
Remote Similarity	0.6984	NPC201380
Remote Similarity	0.6984	NPC469811
Remote Similarity	0.6982	NPC250178
Remote Similarity	0.6981	NPC106771
Remote Similarity	0.6981	NPC205254
Remote Similarity	0.6981	NPC470497
Remote Similarity	0.6981	NPC23420
Remote Similarity	0.6981	NPC303820
Remote Similarity	0.6974	NPC477177
Remote Similarity	0.6974	NPC160666
Remote Similarity	0.6972	NPC72956
Remote Similarity	0.6965	NPC248454
Remote Similarity	0.6961	NPC284678
Remote Similarity	0.6959	NPC300238
Remote Similarity	0.6957	NPC297642
Remote Similarity	0.6954	NPC49217
Remote Similarity	0.695	NPC275305
Remote Similarity	0.695	NPC37423
Remote Similarity	0.6948	NPC475935
Remote Similarity	0.6948	NPC52909
Remote Similarity	0.6948	NPC477634
Remote Similarity	0.6948	NPC94211
Remote Similarity	0.6946	NPC314394
Remote Similarity	0.6946	NPC314882
Remote Similarity	0.6943	NPC165743
Remote Similarity	0.6939	NPC315467
Remote Similarity	0.6939	NPC317105
Remote Similarity	0.6935	NPC470498
Remote Similarity	0.6934	NPC293917
Remote Similarity	0.6931	NPC63545
Remote Similarity	0.6926	NPC478028
Remote Similarity	0.6923	NPC473763
Remote Similarity	0.6923	NPC117244
Remote Similarity	0.6919	NPC229332
Remote Similarity	0.6916	NPC476491
Remote Similarity	0.6915	NPC280852
Remote Similarity	0.6912	NPC19679
Remote Similarity	0.6909	NPC473757
Remote Similarity	0.6901	NPC74619
Remote Similarity	0.6893	NPC235684
Remote Similarity	0.6892	NPC267811
Remote Similarity	0.6892	NPC304926
Remote Similarity	0.6892	NPC476041
Remote Similarity	0.6891	NPC476219
Remote Similarity	0.6887	NPC470499
Remote Similarity	0.6878	NPC108011
Remote Similarity	0.6878	NPC204141
Remote Similarity	0.6878	NPC313640
Remote Similarity	0.6878	NPC472294
Remote Similarity	0.6878	NPC314372

Drug Structure

NPD8410 OpenBabel08211713022D 69 72 0 0 1 0 0 0 0 0999 V2000 4.2256 10.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2256 8.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9935 9.6285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3596 9.9945 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 -7.0327 3.9945 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 4.2256 4.4945 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 -7.0327 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 8.4945 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 3.3596 3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3007 3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1667 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 7.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 5.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 5.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 8.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6275 3.9945 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 1.6275 5.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 7.4945 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 3.3596 10.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9935 11.3605 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 8.9945 0.0000 C 0 0 3 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 -5.3007 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 6.9945 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 0.7615 4.4945 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.5686 2.9945 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9706 2.4945 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7615 5.4945 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7026 4.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6275 6.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4935 8.4945 0.0000 C 0 0 3 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 -0.1045 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6275 8.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4935 10.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 8.4945 0.0000 N 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 -3.5686 3.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 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 2.4935 7.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6275 9.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3596 11.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4935 12.2266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 5.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 3.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 7.4945 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 0.7615 2.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 8.4945 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 4.2256 12.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9935 13.0926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 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 -0.1045 6.9945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 0.9945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6275 2.9945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 8.9945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 29 1 0 0 0 0 3 44 1 0 0 0 0 4 29 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 2 0 0 0 0 11 19 1 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 32 1 0 0 0 0 17 18 1 0 0 0 0 17 32 1 0 0 0 0 18 38 1 0 0 0 0 19 45 2 0 0 0 0 20 30 1 0 0 0 0 20 34 1 0 0 0 0 21 31 1 0 0 0 0 21 35 1 0 0 0 0 22 33 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 39 1 0 0 0 0 24 32 2 0 0 0 0 24 45 1 0 0 0 0 25 33 2 0 0 0 0 25 46 1 0 0 0 0 26 44 1 0 0 0 0 26 53 1 0 0 0 0 27 44 1 0 0 0 0 27 54 1 0 0 0 0 28 46 2 0 0 0 0 28 47 1 0 0 0 0 29 40 1 0 0 0 0 33 47 1 0 0 0 0 34 37 1 0 0 0 0 34 49 1 0 0 0 0 35 41 1 0 0 0 0 35 48 1 0 0 0 0 36 42 1 0 0 0 0 36 50 1 0 0 0 0 37 55 1 0 0 0 0 38 48 2 3 0 0 0 38 56 1 0 0 0 0 39 51 2 3 0 0 0 39 57 1 0 0 0 0 40 43 1 0 0 0 0 40 51 1 0 0 0 0 41 50 2 3 0 0 0 41 58 1 0 0 0 0 42 49 2 3 0 0 0 42 59 1 0 0 0 0 43 52 2 3 0 0 0 43 60 1 0 0 0 0 44 52 1 0 0 0 0 47 61 1 0 0 0 0 53 62 1 0 0 0 0 54 63 1 0 0 0 0 55 64 1 0 0 0 0 56 65 1 0 0 0 0 57 66 1 0 0 0 0 58 67 1 0 0 0 0 59 68 1 0 0 0 0 60 69 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004173
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	163918
ChEBI
CAS Number

Drug Properties

Molecular Weight	832.48
ALogP	-2.7723
MLogP	4.54
XLogP	6.207
HDA	16
HBD	9
Rotatable Bonds	35
TPSA	265.21
RO5 Violation	4