NPASS drugs

Drug Information

Drug ID:	NPD8093
Drug Name:	MEN-11467
Molecular Formula:	C38H40N4O3
Canonical SMILES:	Cc1ccc(cc1)CC(=O)N([C@@H](C(=N[C@@H]1CCCC[C@@H]1N=C(c1c[nH]c2c1cccc2)O)O)Cc1ccc2c(c1)cccc2)C
Standard InCHI:	InChI=1S/C38H40N4O3/c1-25-15-17-26(18-16-25)23-36(43)42(2)35(22-27-19-20-28-9-3-4-10-29(28)21-27)38(45)41-34-14-8-7-13-33(34)40-37(44)31-24-39-32-12-6-5-11-30(31)32/h3-6,9-12,15-21,24,33-35,39H,7-8,13-14,22-23H2,1-2H3,(H,40,44)(H,41,45)/t33-,34+,35+/m0/s1
Standard InCHIKey:	JXDKAWGCUBTYFX-BMPTZRATSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8093

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	356
0.1-0.2	1749
0.2-0.3	9762
0.3-0.4	12460
0.4-0.5	3326
0.5-0.6	1558
0.6-0.7	1273
0.7-0.8	398
0.8-0.85	8
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	0.8385	NPC94752
Intermediate Similarity	0.8357	NPC326363
Intermediate Similarity	0.8269	NPC477715
Intermediate Similarity	0.823	NPC477714
Intermediate Similarity	0.8203	NPC325976
Intermediate Similarity	0.8119	NPC300183
Intermediate Similarity	0.8093	NPC228835
Intermediate Similarity	0.8086	NPC478157
Intermediate Similarity	0.799	NPC75634
Intermediate Similarity	0.7979	NPC11126
Intermediate Similarity	0.7963	NPC24370
Intermediate Similarity	0.7963	NPC319232
Intermediate Similarity	0.7929	NPC213629
Intermediate Similarity	0.7923	NPC54420
Intermediate Similarity	0.7882	NPC131887
Intermediate Similarity	0.7879	NPC17059
Intermediate Similarity	0.7847	NPC478158
Intermediate Similarity	0.7847	NPC162860
Intermediate Similarity	0.782	NPC6865
Intermediate Similarity	0.782	NPC153980
Intermediate Similarity	0.7819	NPC131718
Intermediate Similarity	0.7808	NPC56109
Intermediate Similarity	0.7808	NPC191382
Intermediate Similarity	0.7795	NPC213468
Intermediate Similarity	0.7794	NPC171317
Intermediate Similarity	0.7778	NPC98715
Intermediate Similarity	0.7773	NPC72956
Intermediate Similarity	0.7772	NPC313791
Intermediate Similarity	0.7756	NPC293917
Intermediate Similarity	0.775	NPC321708
Intermediate Similarity	0.7748	NPC323752
Intermediate Similarity	0.7736	NPC31385
Intermediate Similarity	0.7736	NPC75726
Intermediate Similarity	0.7736	NPC110602
Intermediate Similarity	0.7734	NPC157828
Intermediate Similarity	0.7734	NPC195239
Intermediate Similarity	0.7727	NPC165495
Intermediate Similarity	0.7721	NPC281049
Intermediate Similarity	0.7707	NPC473640
Intermediate Similarity	0.7707	NPC265576
Intermediate Similarity	0.77	NPC278434
Intermediate Similarity	0.7696	NPC474896
Intermediate Similarity	0.7696	NPC11445
Intermediate Similarity	0.7688	NPC15102
Intermediate Similarity	0.7688	NPC99939
Intermediate Similarity	0.7688	NPC308931
Intermediate Similarity	0.7682	NPC476491
Intermediate Similarity	0.7681	NPC475506
Intermediate Similarity	0.7681	NPC471944
Intermediate Similarity	0.7671	NPC476818
Intermediate Similarity	0.767	NPC100321
Intermediate Similarity	0.7667	NPC225821
Intermediate Similarity	0.7667	NPC46225
Intermediate Similarity	0.7661	NPC31097
Intermediate Similarity	0.7656	NPC473376
Intermediate Similarity	0.7653	NPC471194
Intermediate Similarity	0.7653	NPC471193
Intermediate Similarity	0.765	NPC272174
Intermediate Similarity	0.7644	NPC102423
Intermediate Similarity	0.7644	NPC193761
Intermediate Similarity	0.7644	NPC476874
Intermediate Similarity	0.7644	NPC476073
Intermediate Similarity	0.7644	NPC155143
Intermediate Similarity	0.7639	NPC473310
Intermediate Similarity	0.763	NPC127677
Intermediate Similarity	0.763	NPC258062
Intermediate Similarity	0.7628	NPC471192
Intermediate Similarity	0.7617	NPC63751
Intermediate Similarity	0.7614	NPC126709
Intermediate Similarity	0.7614	NPC176199
Intermediate Similarity	0.7614	NPC215795
Intermediate Similarity	0.7614	NPC248041
Intermediate Similarity	0.7606	NPC70922
Intermediate Similarity	0.7606	NPC211572
Intermediate Similarity	0.7606	NPC80597
Intermediate Similarity	0.7606	NPC212376
Intermediate Similarity	0.7606	NPC75540
Intermediate Similarity	0.7602	NPC267885
Intermediate Similarity	0.759	NPC314603
Intermediate Similarity	0.7586	NPC473763
Intermediate Similarity	0.7586	NPC117244
Intermediate Similarity	0.758	NPC155444
Intermediate Similarity	0.7577	NPC194411
Intermediate Similarity	0.7573	NPC227582
Intermediate Similarity	0.7565	NPC160105
Intermediate Similarity	0.7563	NPC111275
Intermediate Similarity	0.7563	NPC84827
Intermediate Similarity	0.7563	NPC14113
Intermediate Similarity	0.7563	NPC68354
Intermediate Similarity	0.7563	NPC59269
Intermediate Similarity	0.7563	NPC145885
Intermediate Similarity	0.7554	NPC153400
Intermediate Similarity	0.7553	NPC469765
Intermediate Similarity	0.7553	NPC73952
Intermediate Similarity	0.7553	NPC469760
Intermediate Similarity	0.7553	NPC469786
Intermediate Similarity	0.7553	NPC25008
Intermediate Similarity	0.7553	NPC469763
Intermediate Similarity	0.7553	NPC259644
Intermediate Similarity	0.7551	NPC469938
Intermediate Similarity	0.7551	NPC149155
Intermediate Similarity	0.7551	NPC203468
Intermediate Similarity	0.7551	NPC110500
Intermediate Similarity	0.7549	NPC47190
Intermediate Similarity	0.7548	NPC252338
Intermediate Similarity	0.7537	NPC83111
Intermediate Similarity	0.7537	NPC95783
Intermediate Similarity	0.7536	NPC475288
Intermediate Similarity	0.7525	NPC283219
Intermediate Similarity	0.7523	NPC82370
Intermediate Similarity	0.7512	NPC223791
Intermediate Similarity	0.7512	NPC271862
Intermediate Similarity	0.7512	NPC107077
Intermediate Similarity	0.75	NPC48938
Intermediate Similarity	0.75	NPC323927
Intermediate Similarity	0.7489	NPC28945
Intermediate Similarity	0.7489	NPC184225
Intermediate Similarity	0.7488	NPC151976
Intermediate Similarity	0.7488	NPC87856
Intermediate Similarity	0.7487	NPC91179
Intermediate Similarity	0.7477	NPC264285
Intermediate Similarity	0.7476	NPC294693
Intermediate Similarity	0.7475	NPC235684
Intermediate Similarity	0.7474	NPC474561
Intermediate Similarity	0.7474	NPC49954
Intermediate Similarity	0.7469	NPC478010
Intermediate Similarity	0.7469	NPC478009
Intermediate Similarity	0.7468	NPC478006
Intermediate Similarity	0.7465	NPC203614
Intermediate Similarity	0.7465	NPC204491
Intermediate Similarity	0.7464	NPC45459
Intermediate Similarity	0.7464	NPC315491
Intermediate Similarity	0.7464	NPC470497
Intermediate Similarity	0.7462	NPC275305
Intermediate Similarity	0.7462	NPC37423
Intermediate Similarity	0.7461	NPC194640
Intermediate Similarity	0.7461	NPC311276
Intermediate Similarity	0.7455	NPC470730
Intermediate Similarity	0.7455	NPC477175
Intermediate Similarity	0.7454	NPC31700
Intermediate Similarity	0.7454	NPC267965
Intermediate Similarity	0.7452	NPC474916
Intermediate Similarity	0.7447	NPC105818
Intermediate Similarity	0.7447	NPC24678
Intermediate Similarity	0.7442	NPC320968
Intermediate Similarity	0.7436	NPC201700
Intermediate Similarity	0.7436	NPC78020
Intermediate Similarity	0.7435	NPC469762
Intermediate Similarity	0.7431	NPC472285
Intermediate Similarity	0.7422	NPC475859
Intermediate Similarity	0.7422	NPC475969
Intermediate Similarity	0.7415	NPC138370
Intermediate Similarity	0.7409	NPC282231
Intermediate Similarity	0.74	NPC300688
Intermediate Similarity	0.7396	NPC92796
Intermediate Similarity	0.7396	NPC135141
Intermediate Similarity	0.7389	NPC165743
Intermediate Similarity	0.7389	NPC89987
Intermediate Similarity	0.7387	NPC151939
Intermediate Similarity	0.7385	NPC132211
Intermediate Similarity	0.7382	NPC469785
Intermediate Similarity	0.738	NPC41679
Intermediate Similarity	0.7379	NPC324149
Intermediate Similarity	0.7379	NPC99666
Intermediate Similarity	0.7378	NPC470729
Intermediate Similarity	0.7378	NPC477176
Intermediate Similarity	0.7373	NPC314882
Intermediate Similarity	0.7373	NPC54744
Intermediate Similarity	0.7368	NPC67288
Intermediate Similarity	0.7368	NPC470499
Intermediate Similarity	0.736	NPC6982
Intermediate Similarity	0.7358	NPC279918
Intermediate Similarity	0.7345	NPC474877
Intermediate Similarity	0.7345	NPC477177
Intermediate Similarity	0.7342	NPC16352
Intermediate Similarity	0.7336	NPC473362
Intermediate Similarity	0.7336	NPC166492
Intermediate Similarity	0.7327	NPC470205
Intermediate Similarity	0.7324	NPC475070
Intermediate Similarity	0.7321	NPC229332
Intermediate Similarity	0.7321	NPC214142
Intermediate Similarity	0.7309	NPC229893
Intermediate Similarity	0.7308	NPC107836
Intermediate Similarity	0.7308	NPC195314
Intermediate Similarity	0.7306	NPC470731
Intermediate Similarity	0.7304	NPC171171
Intermediate Similarity	0.7304	NPC62749
Intermediate Similarity	0.7302	NPC314957
Intermediate Similarity	0.7299	NPC213308
Intermediate Similarity	0.7297	NPC473317
Intermediate Similarity	0.7293	NPC477549
Intermediate Similarity	0.7291	NPC472294
Intermediate Similarity	0.7289	NPC304307
Intermediate Similarity	0.7289	NPC118559
Intermediate Similarity	0.7289	NPC124920
Intermediate Similarity	0.7289	NPC34580
Intermediate Similarity	0.7289	NPC261251
Intermediate Similarity	0.7284	NPC315467
Intermediate Similarity	0.7282	NPC476118
Intermediate Similarity	0.7281	NPC63279

Drug Structure

NPD8093 OpenBabel08211713002D 48 53 0 0 1 0 0 0 0 0999 V2000 -6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2085 2.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1867 2.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8995 1.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8558 2.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 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 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 0.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0413 0.2319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 42 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 28 2 0 0 0 0 10 29 2 0 0 0 0 11 30 2 0 0 0 0 12 32 2 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 25 2 0 0 0 0 16 18 2 0 0 0 0 16 25 1 0 0 0 0 17 26 2 0 0 0 0 18 26 1 0 0 0 0 19 20 2 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 21 27 2 0 0 0 0 21 29 1 0 0 0 0 22 27 1 0 0 0 0 23 26 1 0 0 0 0 23 36 1 0 0 0 0 24 31 2 0 0 0 0 24 39 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 37 1 0 0 0 0 32 39 1 0 0 0 0 33 34 1 0 0 0 0 33 40 1 1 0 0 0 34 41 1 1 0 0 0 35 22 1 6 0 0 0 35 38 1 0 0 0 0 35 42 1 0 0 0 0 36 42 1 0 0 0 0 36 43 2 0 0 0 0 37 40 2 3 0 0 0 37 44 1 0 0 0 0 38 41 2 3 0 0 0 38 45 1 0 0 0 0 39 46 1 0 0 0 0 44 47 1 0 0 0 0 45 48 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009434
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	600.31
ALogP	-2.011
MLogP	4.87
XLogP	12.134
HDA	7
HBD	3
Rotatable Bonds	14
TPSA	101.28
RO5 Violation	1