NPASS drugs

Drug Information

Drug ID:	NPD7809
Drug Name:
Molecular Formula:	C33H43FN10O6
Canonical SMILES:	NC(=N)NCCC[C@@H](C(=NCC(=N[C@H](C(=O)N=C([C@H](Cc1ccc(cc1)F)N)O)Cc1c[nH]c2c1cccc2)O)O)N=C([C@H]1NC[C@@H](C1)O)O
Standard InCHI:	InChI=1S/C33H43FN10O6/c34-20-9-7-18(8-10-20)12-23(35)29(47)44-32(50)27(13-19-15-39-24-5-2-1-4-22(19)24)42-28(46)17-41-30(48)25(6-3-11-38-33(36)37)43-31(49)26-14-21(45)16-40-26/h1-2,4-5,7-10,15,21,23,25-27,39-40,45H,3,6,11-14,16-17,35H2,(H,41,48)(H,42,46)(H,43,49)(H4,36,37,38)(H,44,47,50)/t21-,23+,25+,26+,27+/m1/s1
Standard InCHIKey:	PYBUXPIJUALBLW-RCNLLYRESA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7809

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	276
0.1-0.2	1449
0.2-0.3	10995
0.3-0.4	13344
0.4-0.5	1762
0.5-0.6	1619
0.6-0.7	1039
0.7-0.8	365
0.8-0.85	32
0.85-0.9	9
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	0.8838	NPC320968
High Similarity	0.8832	NPC162860
High Similarity	0.875	NPC54744
High Similarity	0.8731	NPC54420
High Similarity	0.8724	NPC473376
High Similarity	0.8643	NPC478158
High Similarity	0.8622	NPC155143
High Similarity	0.8571	NPC475506
High Similarity	0.8515	NPC75634
Intermediate Similarity	0.8462	NPC64216
Intermediate Similarity	0.8434	NPC476874
Intermediate Similarity	0.8431	NPC478157
Intermediate Similarity	0.8418	NPC473640
Intermediate Similarity	0.8385	NPC321708
Intermediate Similarity	0.8366	NPC107077
Intermediate Similarity	0.8366	NPC223791
Intermediate Similarity	0.8357	NPC89987
Intermediate Similarity	0.8333	NPC17059
Intermediate Similarity	0.8325	NPC171317
Intermediate Similarity	0.829	NPC213629
Intermediate Similarity	0.8283	NPC100321
Intermediate Similarity	0.8221	NPC281049
Intermediate Similarity	0.8187	NPC94752
Intermediate Similarity	0.8104	NPC473317
Intermediate Similarity	0.8093	NPC69843
Intermediate Similarity	0.8069	NPC193761
Intermediate Similarity	0.8063	NPC283219
Intermediate Similarity	0.8056	NPC475859
Intermediate Similarity	0.8056	NPC474877
Intermediate Similarity	0.8056	NPC475969
Intermediate Similarity	0.8042	NPC314603
Intermediate Similarity	0.801	NPC293917
Intermediate Similarity	0.8009	NPC477175
Intermediate Similarity	0.8009	NPC477176
Intermediate Similarity	0.8009	NPC470730
Intermediate Similarity	0.8009	NPC470729
Intermediate Similarity	0.8	NPC235684
Intermediate Similarity	0.8	NPC110500
Intermediate Similarity	0.8	NPC149155
Intermediate Similarity	0.8	NPC323927
Intermediate Similarity	0.8	NPC203468
Intermediate Similarity	0.7991	NPC125597
Intermediate Similarity	0.799	NPC228835
Intermediate Similarity	0.7982	NPC63279
Intermediate Similarity	0.7972	NPC477177
Intermediate Similarity	0.7969	NPC248041
Intermediate Similarity	0.7969	NPC126709
Intermediate Similarity	0.7958	NPC267885
Intermediate Similarity	0.7952	NPC471192
Intermediate Similarity	0.7945	NPC297642
Intermediate Similarity	0.7936	NPC165743
Intermediate Similarity	0.7917	NPC59269
Intermediate Similarity	0.7915	NPC238945
Intermediate Similarity	0.7915	NPC477715
Intermediate Similarity	0.7895	NPC31385
Intermediate Similarity	0.7895	NPC75726
Intermediate Similarity	0.7895	NPC110602
Intermediate Similarity	0.7895	NPC314882
Intermediate Similarity	0.7877	NPC477714
Intermediate Similarity	0.7877	NPC475736
Intermediate Similarity	0.7876	NPC11126
Intermediate Similarity	0.7857	NPC477109
Intermediate Similarity	0.7857	NPC477108
Intermediate Similarity	0.7857	NPC477107
Intermediate Similarity	0.7857	NPC229348
Intermediate Similarity	0.7847	NPC72956
Intermediate Similarity	0.7844	NPC326363
Intermediate Similarity	0.7839	NPC473763
Intermediate Similarity	0.7839	NPC117244
Intermediate Similarity	0.7835	NPC91179
Intermediate Similarity	0.7831	NPC160105
Intermediate Similarity	0.7828	NPC478028
Intermediate Similarity	0.7824	NPC145885
Intermediate Similarity	0.7824	NPC84827
Intermediate Similarity	0.7824	NPC14113
Intermediate Similarity	0.7822	NPC227582
Intermediate Similarity	0.7812	NPC201831
Intermediate Similarity	0.7812	NPC17487
Intermediate Similarity	0.781	NPC471194
Intermediate Similarity	0.781	NPC471193
Intermediate Similarity	0.781	NPC6865
Intermediate Similarity	0.781	NPC153980
Intermediate Similarity	0.7796	NPC469762
Intermediate Similarity	0.7794	NPC470497
Intermediate Similarity	0.7794	NPC252338
Intermediate Similarity	0.7789	NPC63751
Intermediate Similarity	0.7789	NPC78020
Intermediate Similarity	0.7788	NPC24370
Intermediate Similarity	0.7788	NPC319232
Intermediate Similarity	0.7783	NPC470732
Intermediate Similarity	0.7783	NPC131887
Intermediate Similarity	0.7783	NPC470731
Intermediate Similarity	0.7766	NPC15102
Intermediate Similarity	0.7759	NPC478006
Intermediate Similarity	0.7758	NPC478029
Intermediate Similarity	0.7756	NPC300183
Intermediate Similarity	0.7746	NPC472285
Intermediate Similarity	0.7745	NPC242872
Intermediate Similarity	0.7745	NPC125181
Intermediate Similarity	0.7745	NPC263117
Intermediate Similarity	0.7742	NPC474196
Intermediate Similarity	0.7742	NPC469785
Intermediate Similarity	0.7737	NPC54988
Intermediate Similarity	0.7727	NPC315555
Intermediate Similarity	0.7725	NPC311276
Intermediate Similarity	0.7721	NPC474195
Intermediate Similarity	0.7703	NPC325976
Intermediate Similarity	0.7677	NPC99939
Intermediate Similarity	0.7677	NPC308931
Intermediate Similarity	0.7659	NPC74413
Intermediate Similarity	0.7653	NPC313640
Intermediate Similarity	0.7644	NPC474561
Intermediate Similarity	0.7644	NPC49954
Intermediate Similarity	0.7635	NPC294693
Intermediate Similarity	0.7633	NPC476073
Intermediate Similarity	0.7632	NPC40779
Intermediate Similarity	0.7629	NPC469938
Intermediate Similarity	0.7626	NPC165495
Intermediate Similarity	0.7624	NPC477167
Intermediate Similarity	0.7624	NPC473342
Intermediate Similarity	0.7619	NPC279918
Intermediate Similarity	0.7619	NPC314957
Intermediate Similarity	0.7602	NPC213468
Intermediate Similarity	0.7602	NPC55772
Intermediate Similarity	0.7596	NPC98715
Intermediate Similarity	0.7595	NPC314056
Intermediate Similarity	0.7594	NPC212376
Intermediate Similarity	0.7594	NPC80597
Intermediate Similarity	0.7594	NPC75540
Intermediate Similarity	0.7594	NPC211572
Intermediate Similarity	0.7594	NPC70922
Intermediate Similarity	0.7581	NPC477114
Intermediate Similarity	0.7579	NPC282231
Intermediate Similarity	0.7578	NPC323752
Intermediate Similarity	0.7574	NPC243716
Intermediate Similarity	0.7571	NPC225821
Intermediate Similarity	0.7571	NPC46225
Intermediate Similarity	0.7563	NPC16659
Intermediate Similarity	0.7563	NPC315467
Intermediate Similarity	0.7559	NPC151976
Intermediate Similarity	0.7559	NPC87856
Intermediate Similarity	0.7557	NPC191382
Intermediate Similarity	0.7557	NPC56109
Intermediate Similarity	0.7556	NPC28945
Intermediate Similarity	0.7551	NPC111275
Intermediate Similarity	0.7551	NPC217372
Intermediate Similarity	0.7551	NPC183662
Intermediate Similarity	0.7551	NPC15573
Intermediate Similarity	0.7551	NPC473380
Intermediate Similarity	0.7551	NPC240088
Intermediate Similarity	0.755	NPC62749
Intermediate Similarity	0.7549	NPC157828
Intermediate Similarity	0.7549	NPC195239
Intermediate Similarity	0.7548	NPC260900
Intermediate Similarity	0.754	NPC73952
Intermediate Similarity	0.754	NPC25008
Intermediate Similarity	0.754	NPC469760
Intermediate Similarity	0.754	NPC259644
Intermediate Similarity	0.754	NPC469765
Intermediate Similarity	0.754	NPC469763
Intermediate Similarity	0.754	NPC469786
Intermediate Similarity	0.7536	NPC127677
Intermediate Similarity	0.7536	NPC258062
Intermediate Similarity	0.7535	NPC203614
Intermediate Similarity	0.7535	NPC204491
Intermediate Similarity	0.7531	NPC478010
Intermediate Similarity	0.7531	NPC478009
Intermediate Similarity	0.7525	NPC233936
Intermediate Similarity	0.7525	NPC71037
Intermediate Similarity	0.7524	NPC470499
Intermediate Similarity	0.7524	NPC474389
Intermediate Similarity	0.7523	NPC267965
Intermediate Similarity	0.7521	NPC321939
Intermediate Similarity	0.7513	NPC219336
Intermediate Similarity	0.7513	NPC201700
Intermediate Similarity	0.7513	NPC265710
Intermediate Similarity	0.7512	NPC11445
Intermediate Similarity	0.7512	NPC82370
Intermediate Similarity	0.75	NPC271862
Intermediate Similarity	0.75	NPC478013
Intermediate Similarity	0.75	NPC19170
Intermediate Similarity	0.75	NPC70155
Intermediate Similarity	0.75	NPC220852
Intermediate Similarity	0.7489	NPC155444
Intermediate Similarity	0.7488	NPC476460
Intermediate Similarity	0.7477	NPC207020
Intermediate Similarity	0.7476	NPC262898
Intermediate Similarity	0.7474	NPC230869
Intermediate Similarity	0.7465	NPC473310
Intermediate Similarity	0.7462	NPC284775
Intermediate Similarity	0.7457	NPC477630
Intermediate Similarity	0.7457	NPC477635
Intermediate Similarity	0.7455	NPC63031
Intermediate Similarity	0.7455	NPC476817
Intermediate Similarity	0.7454	NPC132211
Intermediate Similarity	0.7451	NPC304187
Intermediate Similarity	0.7451	NPC477166
Intermediate Similarity	0.7448	NPC194640
Intermediate Similarity	0.7443	NPC474896
Intermediate Similarity	0.7442	NPC282247

Drug Structure

NPD7809 OpenBabel08211712032D 63 66 0 0 1 0 0 0 0 0999 V2000 7.4444 1.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1135 2.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -2.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4662 1.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8045 3.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0475 4.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8185 2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8185 4.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6845 3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -3.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 2.5933 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 5.3482 4.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0475 3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6845 4.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 -1.6092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1572 2.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 3.0933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8263 3.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -1.4067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9135 -0.4067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3776 1.5933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2437 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0475 -4.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5506 4.5933 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 4.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8185 -4.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0475 -5.9067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -4.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3263 4.2957 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 4.3776 -1.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 1.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -0.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 1.5933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5759 -2.5227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 -0.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 3.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -2.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 1.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 0.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 4.5933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 4.5933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6845 -4.9067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8185 -6.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -6.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -4.9067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7331 5.2092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 0.9781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5704 -2.6272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9757 0.0933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 4.0933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -3.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 1.5933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 22 2 0 0 0 0 5 24 2 0 0 0 0 7 9 1 0 0 0 0 7 18 2 0 0 0 0 8 10 2 0 0 0 0 8 18 1 0 0 0 0 9 20 2 0 0 0 0 10 20 1 0 0 0 0 11 38 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 21 1 0 0 0 0 14 26 1 0 0 0 0 15 19 2 0 0 0 0 15 39 1 0 0 0 0 16 21 1 0 0 0 0 16 40 1 0 0 0 0 17 28 1 0 0 0 0 17 41 1 0 0 0 0 19 22 1 0 0 0 0 20 34 1 0 0 0 0 21 45 1 1 0 0 0 22 24 1 0 0 0 0 23 12 1 6 0 0 0 23 29 1 0 0 0 0 23 35 1 0 0 0 0 24 39 1 0 0 0 0 25 6 1 6 0 0 0 25 30 1 0 0 0 0 25 43 1 0 0 0 0 26 31 1 6 0 0 0 26 40 1 0 0 0 0 27 13 1 6 0 0 0 27 32 1 0 0 0 0 27 42 1 0 0 0 0 28 42 2 3 0 0 0 28 46 1 0 0 0 0 29 44 2 3 0 0 0 29 47 1 0 0 0 0 30 41 2 3 0 0 0 30 48 1 0 0 0 0 31 43 2 3 0 0 0 31 49 1 0 0 0 0 32 44 1 0 0 0 0 32 50 2 0 0 0 0 33 36 2 0 0 0 0 33 37 1 0 0 0 0 33 38 1 0 0 0 0 35 51 1 0 0 0 0 35 52 1 0 0 0 0 36 53 1 0 0 0 0 37 54 1 0 0 0 0 37 55 1 0 0 0 0 38 56 1 0 0 0 0 39 57 1 0 0 0 0 40 58 1 0 0 0 0 45 59 1 0 0 0 0 46 60 1 0 0 0 0 47 61 1 0 0 0 0 48 62 1 0 0 0 0 49 63 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL003099
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	177265
ChEBI
CAS Number

Drug Properties

Molecular Weight	694.34
ALogP	-4.7335
MLogP	3.22
XLogP	1.887
HDA	16
HBD	11
Rotatable Bonds	26
TPSA	283.4
RO5 Violation	3