NPASS drugs

Drug Information

Drug ID:	NPD7824
Drug Name:
Molecular Formula:	C33H45N5O5
Canonical SMILES:	CCC(C1C(=O)N2CCCC2C2(N1C(=O)C(O2)(N=C(C1CN(C)C2C(C1)c1cccc3c1c(C2)c[nH]3)O)C(C)C)O)(C)C
Standard InCHI:	InChI=1S/C33H45N5O5/c1-7-31(4,5)27-29(40)37-13-9-12-25(37)33(42)38(27)30(41)32(43-33,18(2)3)35-28(39)20-14-22-21-10-8-11-23-26(21)19(16-34-23)15-24(22)36(6)17-20/h8,10-11,16,18,20,22,24-25,27,34,42H,7,9,12-15,17H2,1-6H3,(H,35,39)
Standard InCHIKey:	YLXBZBPHTNJZQE-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7824

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	324
0.1-0.2	1615
0.2-0.3	9370
0.3-0.4	14691
0.4-0.5	1924
0.5-0.6	1541
0.6-0.7	1128
0.7-0.8	275
0.8-0.85	19
0.85-0.9	0
0.9-0.95	3
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	0.9417	NPC155444
High Similarity	0.9194	NPC191382
High Similarity	0.9194	NPC56109
Intermediate Similarity	0.8439	NPC171317
Intermediate Similarity	0.8333	NPC477714
Intermediate Similarity	0.8227	NPC213629
Intermediate Similarity	0.8216	NPC478158
Intermediate Similarity	0.8203	NPC477715
Intermediate Similarity	0.8131	NPC223791
Intermediate Similarity	0.8131	NPC162860
Intermediate Similarity	0.8131	NPC107077
Intermediate Similarity	0.8122	NPC54420
Intermediate Similarity	0.8111	NPC478157
Intermediate Similarity	0.8082	NPC281049
Intermediate Similarity	0.8057	NPC475506
Intermediate Similarity	0.8048	NPC293917
Intermediate Similarity	0.8039	NPC94752
Intermediate Similarity	0.8019	NPC155143
Intermediate Similarity	0.8018	NPC75634
Intermediate Similarity	0.8009	NPC475969
Intermediate Similarity	0.8009	NPC475859
Intermediate Similarity	0.8	NPC473640
Intermediate Similarity	0.7991	NPC475338
Intermediate Similarity	0.7991	NPC909
Intermediate Similarity	0.7965	NPC477175
Intermediate Similarity	0.7965	NPC470730
Intermediate Similarity	0.7956	NPC476491
Intermediate Similarity	0.79	NPC473757
Intermediate Similarity	0.79	NPC475602
Intermediate Similarity	0.79	NPC54744
Intermediate Similarity	0.7895	NPC165743
Intermediate Similarity	0.7877	NPC100321
Intermediate Similarity	0.7876	NPC475258
Intermediate Similarity	0.786	NPC473376
Intermediate Similarity	0.7838	NPC473310
Intermediate Similarity	0.7828	NPC472027
Intermediate Similarity	0.7822	NPC64216
Intermediate Similarity	0.7812	NPC471506
Intermediate Similarity	0.7773	NPC75726
Intermediate Similarity	0.7773	NPC474877
Intermediate Similarity	0.7773	NPC110602
Intermediate Similarity	0.7773	NPC31385
Intermediate Similarity	0.7763	NPC475422
Intermediate Similarity	0.7752	NPC87755
Intermediate Similarity	0.7751	NPC95783
Intermediate Similarity	0.7748	NPC470731
Intermediate Similarity	0.774	NPC17059
Intermediate Similarity	0.7729	NPC470729
Intermediate Similarity	0.7729	NPC477176
Intermediate Similarity	0.7727	NPC320968
Intermediate Similarity	0.7725	NPC478029
Intermediate Similarity	0.7714	NPC473763
Intermediate Similarity	0.7714	NPC117244
Intermediate Similarity	0.7706	NPC323752
Intermediate Similarity	0.7706	NPC63279
Intermediate Similarity	0.7706	NPC166492
Intermediate Similarity	0.7706	NPC473362
Intermediate Similarity	0.7696	NPC477177
Intermediate Similarity	0.7685	NPC193761
Intermediate Similarity	0.7672	NPC325976
Intermediate Similarity	0.7672	NPC297642
Intermediate Similarity	0.7668	NPC251936
Intermediate Similarity	0.7639	NPC478028
Intermediate Similarity	0.7608	NPC235684
Intermediate Similarity	0.7604	NPC476874
Intermediate Similarity	0.7602	NPC126066
Intermediate Similarity	0.7598	NPC319232
Intermediate Similarity	0.7598	NPC24370
Intermediate Similarity	0.7596	NPC228835
Intermediate Similarity	0.7581	NPC265576
Intermediate Similarity	0.7576	NPC326363
Intermediate Similarity	0.7565	NPC476492
Intermediate Similarity	0.7545	NPC250835
Intermediate Similarity	0.7536	NPC321708
Intermediate Similarity	0.7512	NPC165495
Intermediate Similarity	0.7512	NPC472294
Intermediate Similarity	0.7511	NPC89987
Intermediate Similarity	0.7511	NPC470732
Intermediate Similarity	0.75	NPC69843
Intermediate Similarity	0.7488	NPC213468
Intermediate Similarity	0.748	NPC472846
Intermediate Similarity	0.7477	NPC300183
Intermediate Similarity	0.7464	NPC19679
Intermediate Similarity	0.7463	NPC314603
Intermediate Similarity	0.7446	NPC472762
Intermediate Similarity	0.7438	NPC160105
Intermediate Similarity	0.7431	NPC252338
Intermediate Similarity	0.743	NPC47190
Intermediate Similarity	0.7424	NPC474896
Intermediate Similarity	0.7421	NPC475288
Intermediate Similarity	0.7407	NPC11445
Intermediate Similarity	0.7404	NPC248041
Intermediate Similarity	0.7404	NPC283219
Intermediate Similarity	0.7404	NPC11126
Intermediate Similarity	0.7404	NPC126709
Intermediate Similarity	0.7397	NPC471564
Intermediate Similarity	0.7391	NPC31097
Intermediate Similarity	0.7387	NPC477065
Intermediate Similarity	0.738	NPC272174
Intermediate Similarity	0.7373	NPC229332
Intermediate Similarity	0.7368	NPC91179
Intermediate Similarity	0.7364	NPC476073
Intermediate Similarity	0.7364	NPC260900
Intermediate Similarity	0.7362	NPC63031
Intermediate Similarity	0.7361	NPC195239
Intermediate Similarity	0.7361	NPC157828
Intermediate Similarity	0.7356	NPC145885
Intermediate Similarity	0.7356	NPC14113
Intermediate Similarity	0.7356	NPC59269
Intermediate Similarity	0.7356	NPC84827
Intermediate Similarity	0.7355	NPC471891
Intermediate Similarity	0.7353	NPC41679
Intermediate Similarity	0.7352	NPC79129
Intermediate Similarity	0.7352	NPC313985
Intermediate Similarity	0.7352	NPC249150
Intermediate Similarity	0.7352	NPC470497
Intermediate Similarity	0.7352	NPC49196
Intermediate Similarity	0.7352	NPC195461
Intermediate Similarity	0.7352	NPC81654
Intermediate Similarity	0.7343	NPC469938
Intermediate Similarity	0.7339	NPC470499
Intermediate Similarity	0.7339	NPC52557
Intermediate Similarity	0.7336	NPC14812
Intermediate Similarity	0.7331	NPC70155
Intermediate Similarity	0.7331	NPC315467
Intermediate Similarity	0.7328	NPC19170
Intermediate Similarity	0.7328	NPC235885
Intermediate Similarity	0.7321	NPC219336
Intermediate Similarity	0.7311	NPC15102
Intermediate Similarity	0.7308	NPC267885
Intermediate Similarity	0.7306	NPC153400
Intermediate Similarity	0.7306	NPC476493
Intermediate Similarity	0.7301	NPC6865
Intermediate Similarity	0.7301	NPC471193
Intermediate Similarity	0.7301	NPC475778
Intermediate Similarity	0.7301	NPC471194
Intermediate Similarity	0.7301	NPC153980
Intermediate Similarity	0.7299	NPC139291
Intermediate Similarity	0.7299	NPC472108
Intermediate Similarity	0.7295	NPC161861
Intermediate Similarity	0.7294	NPC227582
Intermediate Similarity	0.7292	NPC81175
Intermediate Similarity	0.7289	NPC234999
Intermediate Similarity	0.7286	NPC469896
Intermediate Similarity	0.7282	NPC194411
Intermediate Similarity	0.7281	NPC289299
Intermediate Similarity	0.7281	NPC57994
Intermediate Similarity	0.7281	NPC203614
Intermediate Similarity	0.7277	NPC258062
Intermediate Similarity	0.7273	NPC15573
Intermediate Similarity	0.7273	NPC217372
Intermediate Similarity	0.7273	NPC183662
Intermediate Similarity	0.7273	NPC68354
Intermediate Similarity	0.7273	NPC2395
Intermediate Similarity	0.7268	NPC474561
Intermediate Similarity	0.7268	NPC49954
Intermediate Similarity	0.7265	NPC6215
Intermediate Similarity	0.726	NPC50503
Intermediate Similarity	0.726	NPC203468
Intermediate Similarity	0.726	NPC149155
Intermediate Similarity	0.726	NPC110500
Intermediate Similarity	0.7257	NPC72956
Intermediate Similarity	0.7256	NPC469501
Intermediate Similarity	0.7256	NPC469470
Intermediate Similarity	0.7253	NPC474196
Intermediate Similarity	0.725	NPC472207
Intermediate Similarity	0.7244	NPC271862
Intermediate Similarity	0.7241	NPC327095
Intermediate Similarity	0.7241	NPC253987
Intermediate Similarity	0.7241	NPC312942
Intermediate Similarity	0.7238	NPC184225
Intermediate Similarity	0.7234	NPC33949
Intermediate Similarity	0.7234	NPC297862
Intermediate Similarity	0.7233	NPC63751
Intermediate Similarity	0.7233	NPC201700
Intermediate Similarity	0.7233	NPC478010
Intermediate Similarity	0.7233	NPC478009
Intermediate Similarity	0.7232	NPC225821
Intermediate Similarity	0.7232	NPC323927
Intermediate Similarity	0.7227	NPC74413
Intermediate Similarity	0.7225	NPC87856
Intermediate Similarity	0.7222	NPC242872
Intermediate Similarity	0.7222	NPC263117
Intermediate Similarity	0.7222	NPC125181
Intermediate Similarity	0.7222	NPC243716
Intermediate Similarity	0.7217	NPC472110
Intermediate Similarity	0.7217	NPC472109
Intermediate Similarity	0.7215	NPC232130
Intermediate Similarity	0.7212	NPC472123
Intermediate Similarity	0.721	NPC40455
Intermediate Similarity	0.7209	NPC175474
Intermediate Similarity	0.7206	NPC314882
Intermediate Similarity	0.7205	NPC132211
Intermediate Similarity	0.7204	NPC300688
Intermediate Similarity	0.72	NPC314957
Intermediate Similarity	0.7198	NPC280548
Intermediate Similarity	0.7193	NPC229348
Intermediate Similarity	0.7192	NPC56765
Intermediate Similarity	0.719	NPC64436
Intermediate Similarity	0.719	NPC473312

Drug Structure

NPD7824 OpenBabel08211712032D 46 52 0 0 1 0 0 0 0 0999 V2000 -0.1910 4.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7290 -1.9592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3248 -1.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2505 4.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9376 3.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0793 3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0605 3.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4782 -0.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1543 -0.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6785 -0.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2778 -0.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1946 -0.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3063 0.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0793 0.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6787 2.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2782 2.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2796 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3726 -1.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4786 2.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2796 1.0973 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.6787 0.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8791 1.0973 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -7.2781 0.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8791 2.0208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7535 0.2777 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -6.4783 1.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2505 2.1548 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4381 0.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1891 1.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4069 1.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9990 3.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7551 0.6115 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8149 0.5292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -8.0777 1.0970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5966 1.0973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0793 2.4825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4405 0.9648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5634 1.4678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4381 -0.3602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8761 2.5904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9361 2.3335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4264 -0.2259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0117 0.8467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2796 -0.8460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0782 -1.1330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 18 1 0 0 0 0 3 18 1 0 0 0 0 4 31 1 0 0 0 0 5 31 1 0 0 0 0 6 36 1 0 0 0 0 7 31 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 21 1 0 0 0 0 11 23 2 0 0 0 0 12 25 1 0 0 0 0 13 37 1 0 0 0 0 14 20 1 0 0 0 0 14 22 1 0 0 0 0 15 19 1 0 0 0 0 15 24 1 0 0 0 0 16 19 2 0 0 0 0 16 34 1 0 0 0 0 17 20 1 0 0 0 0 17 36 1 0 0 0 0 18 32 1 0 0 0 0 19 26 1 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 21 26 2 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 23 34 1 0 0 0 0 24 36 1 0 0 0 0 25 33 1 0 0 0 0 25 37 1 0 0 0 0 27 29 1 0 0 0 0 27 31 1 0 0 0 0 27 38 1 0 0 0 0 28 35 2 3 0 0 0 28 39 1 0 0 0 0 29 37 1 0 0 0 0 29 40 2 0 0 0 0 30 32 1 0 0 0 0 30 38 1 0 0 0 0 30 41 2 0 0 0 0 32 35 1 0 0 0 0 32 43 1 0 0 0 0 33 38 1 0 0 0 0 33 42 1 0 0 0 0 33 43 1 0 0 0 0 34 44 1 0 0 0 0 39 45 1 0 0 0 0 42 46 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000901
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	592735
ChEBI
CAS Number

Drug Properties

Molecular Weight	591.34
ALogP	-0.8038
MLogP	3.99
XLogP	3.337
HDA	10
HBD	3
Rotatable Bonds	13
TPSA	121.7
RO5 Violation	0