NPASS drugs

Drug Information

Drug ID:	NPD8094
Drug Name:	MEN-11149
Molecular Formula:	C38H40N4O3
Canonical SMILES:	Cc1ccc(cc1)CC(=O)N([C@@H](N=C([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)41-37(44)31-12-6-8-14-34(31)40-38(45)32-24-39-33-13-7-5-11-30(32)33/h3-5,7,9-11,13,15-21,24,31,34-35,39H,6,8,12,14,22-23H2,1-2H3,(H,40,45)(H,41,44)/t31-,34+,35-/m1/s1
Standard InCHIKey:	DTPDRMYRFVVGJZ-ZCLHRBOTSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8094

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	366
0.1-0.2	1716
0.2-0.3	9433
0.3-0.4	12764
0.4-0.5	3486
0.5-0.6	1488
0.6-0.7	1293
0.7-0.8	339
0.8-0.85	5
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	0.8168	NPC300183
Intermediate Similarity	0.8154	NPC94752
Intermediate Similarity	0.8148	NPC326363
Intermediate Similarity	0.8019	NPC477714
Intermediate Similarity	0.8	NPC325976
Intermediate Similarity	0.7972	NPC477715
Intermediate Similarity	0.7868	NPC228835
Intermediate Similarity	0.7846	NPC213468
Intermediate Similarity	0.7843	NPC131887
Intermediate Similarity	0.7826	NPC98715
Intermediate Similarity	0.7793	NPC478157
Intermediate Similarity	0.7783	NPC195239
Intermediate Similarity	0.7783	NPC75634
Intermediate Similarity	0.7783	NPC157828
Intermediate Similarity	0.7778	NPC131718
Intermediate Similarity	0.7763	NPC319232
Intermediate Similarity	0.7763	NPC24370
Intermediate Similarity	0.7745	NPC11445
Intermediate Similarity	0.7742	NPC474896
Intermediate Similarity	0.7732	NPC313791
Intermediate Similarity	0.7714	NPC225821
Intermediate Similarity	0.7714	NPC54420
Intermediate Similarity	0.7714	NPC46225
Intermediate Similarity	0.7711	NPC213629
Intermediate Similarity	0.7706	NPC31097
Intermediate Similarity	0.7703	NPC473376
Intermediate Similarity	0.7696	NPC272174
Intermediate Similarity	0.7692	NPC476073
Intermediate Similarity	0.7678	NPC127677
Intermediate Similarity	0.7678	NPC258062
Intermediate Similarity	0.7665	NPC11126
Intermediate Similarity	0.7665	NPC215795
Intermediate Similarity	0.7665	NPC176199
Intermediate Similarity	0.7662	NPC278434
Intermediate Similarity	0.7642	NPC162860
Intermediate Similarity	0.7636	NPC476818
Intermediate Similarity	0.7629	NPC194411
Intermediate Similarity	0.7624	NPC321708
Intermediate Similarity	0.7617	NPC6865
Intermediate Similarity	0.7617	NPC153980
Intermediate Similarity	0.7613	NPC56109
Intermediate Similarity	0.7613	NPC191382
Intermediate Similarity	0.7604	NPC102423
Intermediate Similarity	0.7598	NPC47190
Intermediate Similarity	0.7586	NPC95783
Intermediate Similarity	0.7585	NPC171317
Intermediate Similarity	0.7574	NPC17059
Intermediate Similarity	0.757	NPC72956
Intermediate Similarity	0.7566	NPC211572
Intermediate Similarity	0.7566	NPC70922
Intermediate Similarity	0.7566	NPC80597
Intermediate Similarity	0.7566	NPC75540
Intermediate Similarity	0.7566	NPC212376
Intermediate Similarity	0.7562	NPC99939
Intermediate Similarity	0.7562	NPC308931
Intermediate Similarity	0.756	NPC471944
Intermediate Similarity	0.7559	NPC271862
Intermediate Similarity	0.7559	NPC478158
Intermediate Similarity	0.7556	NPC323752
Intermediate Similarity	0.7551	NPC314603
Intermediate Similarity	0.7548	NPC293917
Intermediate Similarity	0.7536	NPC227582
Intermediate Similarity	0.7535	NPC151976
Intermediate Similarity	0.7535	NPC31385
Intermediate Similarity	0.7535	NPC110602
Intermediate Similarity	0.7535	NPC87856
Intermediate Similarity	0.7535	NPC75726
Intermediate Similarity	0.7533	NPC28945
Intermediate Similarity	0.7526	NPC160105
Intermediate Similarity	0.7525	NPC68354
Intermediate Similarity	0.7525	NPC111275
Intermediate Similarity	0.7524	NPC476874
Intermediate Similarity	0.7524	NPC193761
Intermediate Similarity	0.7523	NPC281049
Intermediate Similarity	0.7513	NPC469763
Intermediate Similarity	0.7513	NPC73952
Intermediate Similarity	0.7513	NPC469786
Intermediate Similarity	0.7513	NPC259644
Intermediate Similarity	0.7513	NPC37423
Intermediate Similarity	0.7513	NPC469765
Intermediate Similarity	0.7513	NPC275305
Intermediate Similarity	0.7513	NPC469760
Intermediate Similarity	0.7513	NPC25008
Intermediate Similarity	0.7512	NPC203614
Intermediate Similarity	0.7512	NPC252338
Intermediate Similarity	0.7512	NPC204491
Intermediate Similarity	0.75	NPC473640
Intermediate Similarity	0.75	NPC265576
Intermediate Similarity	0.75	NPC473317
Intermediate Similarity	0.75	NPC267965
Intermediate Similarity	0.75	NPC477175
Intermediate Similarity	0.75	NPC470730
Intermediate Similarity	0.75	NPC83111
Intermediate Similarity	0.7489	NPC476491
Intermediate Similarity	0.7488	NPC320968
Intermediate Similarity	0.7487	NPC201700
Intermediate Similarity	0.7487	NPC63751
Intermediate Similarity	0.7476	NPC475506
Intermediate Similarity	0.7475	NPC267885
Intermediate Similarity	0.7467	NPC475969
Intermediate Similarity	0.7467	NPC475859
Intermediate Similarity	0.7464	NPC100321
Intermediate Similarity	0.7454	NPC471193
Intermediate Similarity	0.7454	NPC471194
Intermediate Similarity	0.745	NPC300688
Intermediate Similarity	0.7443	NPC264285
Intermediate Similarity	0.7443	NPC473310
Intermediate Similarity	0.7441	NPC155143
Intermediate Similarity	0.7438	NPC478009
Intermediate Similarity	0.7438	NPC478010
Intermediate Similarity	0.7437	NPC59269
Intermediate Similarity	0.7437	NPC478006
Intermediate Similarity	0.7437	NPC151939
Intermediate Similarity	0.7436	NPC474561
Intermediate Similarity	0.7436	NPC49954
Intermediate Similarity	0.7434	NPC165743
Intermediate Similarity	0.7431	NPC132211
Intermediate Similarity	0.7431	NPC471192
Intermediate Similarity	0.7426	NPC165495
Intermediate Similarity	0.7424	NPC149155
Intermediate Similarity	0.7424	NPC203468
Intermediate Similarity	0.7424	NPC110500
Intermediate Similarity	0.7423	NPC311276
Intermediate Similarity	0.7422	NPC470729
Intermediate Similarity	0.7422	NPC477176
Intermediate Similarity	0.7419	NPC54744
Intermediate Similarity	0.7407	NPC105818
Intermediate Similarity	0.7407	NPC24678
Intermediate Similarity	0.74	NPC248041
Intermediate Similarity	0.74	NPC126709
Intermediate Similarity	0.7399	NPC125597
Intermediate Similarity	0.7398	NPC78020
Intermediate Similarity	0.7396	NPC469762
Intermediate Similarity	0.7389	NPC474877
Intermediate Similarity	0.7389	NPC477177
Intermediate Similarity	0.7389	NPC15102
Intermediate Similarity	0.7387	NPC155444
Intermediate Similarity	0.7383	NPC323927
Intermediate Similarity	0.7379	NPC473763
Intermediate Similarity	0.7379	NPC138370
Intermediate Similarity	0.7379	NPC117244
Intermediate Similarity	0.7373	NPC153400
Intermediate Similarity	0.7358	NPC92796
Intermediate Similarity	0.7358	NPC135141
Intermediate Similarity	0.7357	NPC89987
Intermediate Similarity	0.7353	NPC235684
Intermediate Similarity	0.7352	NPC470731
Intermediate Similarity	0.735	NPC14113
Intermediate Similarity	0.735	NPC145885
Intermediate Similarity	0.735	NPC84827
Intermediate Similarity	0.7346	NPC315491
Intermediate Similarity	0.7346	NPC45459
Intermediate Similarity	0.7344	NPC469785
Intermediate Similarity	0.7343	NPC99666
Intermediate Similarity	0.7342	NPC314882
Intermediate Similarity	0.7337	NPC469938
Intermediate Similarity	0.7336	NPC475288
Intermediate Similarity	0.7333	NPC67288
Intermediate Similarity	0.7333	NPC194640
Intermediate Similarity	0.7333	NPC474916
Intermediate Similarity	0.7327	NPC82370
Intermediate Similarity	0.7325	NPC315467
Intermediate Similarity	0.7325	NPC63279
Intermediate Similarity	0.7323	NPC6982
Intermediate Similarity	0.7315	NPC223791
Intermediate Similarity	0.7315	NPC107077
Intermediate Similarity	0.7313	NPC283219
Intermediate Similarity	0.7309	NPC16352
Intermediate Similarity	0.7304	NPC280290
Intermediate Similarity	0.7304	NPC285343
Intermediate Similarity	0.7293	NPC297642
Intermediate Similarity	0.7282	NPC282231
Intermediate Similarity	0.7277	NPC64216
Intermediate Similarity	0.7273	NPC470732
Intermediate Similarity	0.7268	NPC41257
Intermediate Similarity	0.7268	NPC318065
Intermediate Similarity	0.7268	NPC171171
Intermediate Similarity	0.7268	NPC56765
Intermediate Similarity	0.7268	NPC206819
Intermediate Similarity	0.7265	NPC2395
Intermediate Similarity	0.7264	NPC213308
Intermediate Similarity	0.726	NPC31700
Intermediate Similarity	0.726	NPC324149
Intermediate Similarity	0.7255	NPC472294
Intermediate Similarity	0.7244	NPC141428
Intermediate Similarity	0.7244	NPC235885
Intermediate Similarity	0.7241	NPC71037
Intermediate Similarity	0.724	NPC472285
Intermediate Similarity	0.7231	NPC279918
Intermediate Similarity	0.7229	NPC184225
Intermediate Similarity	0.7228	NPC55772
Intermediate Similarity	0.7228	NPC248462
Intermediate Similarity	0.7225	NPC267343
Intermediate Similarity	0.7222	NPC477065
Intermediate Similarity	0.722	NPC476319
Intermediate Similarity	0.722	NPC314002
Intermediate Similarity	0.7217	NPC74413
Intermediate Similarity	0.7212	NPC476460
Intermediate Similarity	0.7209	NPC475070
Intermediate Similarity	0.7206	NPC48938

Drug Structure

NPD8094 OpenBabel08211713002D 48 53 0 0 1 0 0 0 0 0999 V2000 9.0263 4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5622 4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2942 0.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4282 -0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9563 0.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6473 -0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2942 1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5622 0.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2872 1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2942 4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1603 5.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4282 4.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2942 6.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5622 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4282 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6962 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5622 6.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1603 4.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4282 5.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6962 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4282 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5622 1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 3.0388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5000 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 2.5388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8301 4.0388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6962 5.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 2.5388 0.0000 C 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 0.3660 3.0388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 4.5388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6962 4.5388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 6.0388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 4.5388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 3.0388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 4.0388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 2.5388 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 7 2 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 12 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 31 1 0 0 0 0 13 33 2 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 32 2 0 0 0 0 24 39 1 0 0 0 0 28 29 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 31 37 1 6 0 0 0 32 38 1 0 0 0 0 33 39 1 0 0 0 0 34 40 1 6 0 0 0 35 22 1 6 0 0 0 35 41 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 41 2 3 0 0 0 37 44 1 0 0 0 0 38 40 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	DIB003832
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	600.31
ALogP	-1.5222
MLogP	4.87
XLogP	12.407
HDA	7
HBD	3
Rotatable Bonds	14
TPSA	101.28
RO5 Violation	1