NPASS drugs

Drug Information

Drug ID:	NPD7882
Drug Name:
Molecular Formula:	C34H38N4O4
Canonical SMILES:	CCc1c2C=C3N=C(C(=C3C)CCC(=O)[O-])/C=C/3N=C(C=c4[n-]/c(=Cc(c1C)[n-]2)/c(CC)c4C)C(=C3CCC(=O)[O-])C
Standard InCHI:	InChI=1S/C34H38N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h13-16H,7-12H2,1-6H3,(H4,35,36,37,38,39,40,41,42)/p-4/b25-13?,26-13-,27-14?,28-15?,29-14-,30-15-,31-16-,32-16?
Standard InCHIKey:	IGMKWJRMRICTIN-LANKSAQDSA-J
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7882

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	208
0.1-0.2	1620
0.2-0.3	10660
0.3-0.4	14079
0.4-0.5	2128
0.5-0.6	1920
0.6-0.7	268
0.7-0.8	5
0.8-0.85	2
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	0.8137	NPC326479
Intermediate Similarity	0.8086	NPC46359
Intermediate Similarity	0.795	NPC26491
Intermediate Similarity	0.7879	NPC287795
Intermediate Similarity	0.7363	NPC195457
Intermediate Similarity	0.7143	NPC257175
Intermediate Similarity	0.7031	NPC187255
Remote Similarity	0.6959	NPC473493
Remote Similarity	0.6889	NPC472119
Remote Similarity	0.6853	NPC85702
Remote Similarity	0.6833	NPC143533
Remote Similarity	0.6816	NPC469896
Remote Similarity	0.6776	NPC472323
Remote Similarity	0.676	NPC219336
Remote Similarity	0.6704	NPC183662
Remote Similarity	0.6704	NPC217372
Remote Similarity	0.6704	NPC84827
Remote Similarity	0.6704	NPC14113
Remote Similarity	0.6704	NPC15573
Remote Similarity	0.6704	NPC145885
Remote Similarity	0.6704	NPC234987
Remote Similarity	0.6667	NPC469736
Remote Similarity	0.6649	NPC175474
Remote Similarity	0.6649	NPC63199
Remote Similarity	0.6649	NPC102338
Remote Similarity	0.6649	NPC196251
Remote Similarity	0.6649	NPC111602
Remote Similarity	0.6648	NPC78020
Remote Similarity	0.6648	NPC267885
Remote Similarity	0.6648	NPC84347
Remote Similarity	0.663	NPC235684
Remote Similarity	0.663	NPC15840
Remote Similarity	0.6629	NPC191310
Remote Similarity	0.6611	NPC111275
Remote Similarity	0.6593	NPC113626
Remote Similarity	0.6592	NPC110500
Remote Similarity	0.6592	NPC203468
Remote Similarity	0.6592	NPC149155
Remote Similarity	0.658	NPC137589
Remote Similarity	0.6575	NPC248462
Remote Similarity	0.6575	NPC248041
Remote Similarity	0.6575	NPC283219
Remote Similarity	0.6575	NPC126709
Remote Similarity	0.6561	NPC474121
Remote Similarity	0.6559	NPC321708
Remote Similarity	0.6524	NPC314333
Remote Similarity	0.6524	NPC329858
Remote Similarity	0.6522	NPC258480
Remote Similarity	0.6519	NPC64436
Remote Similarity	0.6513	NPC475847
Remote Similarity	0.6513	NPC185742
Remote Similarity	0.6508	NPC192306
Remote Similarity	0.65	NPC469938
Remote Similarity	0.6489	NPC472097
Remote Similarity	0.6486	NPC472107
Remote Similarity	0.6486	NPC79062
Remote Similarity	0.6484	NPC55772
Remote Similarity	0.6474	NPC57994
Remote Similarity	0.6474	NPC289299
Remote Similarity	0.6474	NPC19692
Remote Similarity	0.6474	NPC220151
Remote Similarity	0.6467	NPC159125
Remote Similarity	0.6467	NPC117027
Remote Similarity	0.6459	NPC268676
Remote Similarity	0.6459	NPC27324
Remote Similarity	0.6458	NPC67288
Remote Similarity	0.6452	NPC160381
Remote Similarity	0.6452	NPC478077
Remote Similarity	0.6452	NPC62749
Remote Similarity	0.6452	NPC66210
Remote Similarity	0.6448	NPC91179
Remote Similarity	0.6444	NPC477976
Remote Similarity	0.6442	NPC469720
Remote Similarity	0.644	NPC472116
Remote Similarity	0.644	NPC245916
Remote Similarity	0.6421	NPC81802
Remote Similarity	0.6421	NPC472295
Remote Similarity	0.6421	NPC472210
Remote Similarity	0.6421	NPC247735
Remote Similarity	0.6421	NPC269886
Remote Similarity	0.6415	NPC278451
Remote Similarity	0.6402	NPC117244
Remote Similarity	0.6402	NPC473763
Remote Similarity	0.6393	NPC213468
Remote Similarity	0.6384	NPC469541
Remote Similarity	0.6383	NPC473666
Remote Similarity	0.6382	NPC469743
Remote Similarity	0.6379	NPC285469
Remote Similarity	0.6373	NPC52557
Remote Similarity	0.6373	NPC102008
Remote Similarity	0.6369	NPC317758
Remote Similarity	0.6368	NPC55493
Remote Similarity	0.6364	NPC477065
Remote Similarity	0.6358	NPC200743
Remote Similarity	0.6349	NPC472112
Remote Similarity	0.6345	NPC473376
Remote Similarity	0.634	NPC123395
Remote Similarity	0.6338	NPC475619
Remote Similarity	0.6328	NPC194881
Remote Similarity	0.6327	NPC162730
Remote Similarity	0.6327	NPC474116
Remote Similarity	0.6327	NPC476874
Remote Similarity	0.6313	NPC160105
Remote Similarity	0.6308	NPC128265
Remote Similarity	0.6308	NPC313985
Remote Similarity	0.6308	NPC254240
Remote Similarity	0.6308	NPC49196
Remote Similarity	0.6308	NPC312870
Remote Similarity	0.6308	NPC294909
Remote Similarity	0.6308	NPC199851
Remote Similarity	0.6308	NPC195461
Remote Similarity	0.6308	NPC249150
Remote Similarity	0.6308	NPC79129
Remote Similarity	0.6308	NPC81654
Remote Similarity	0.63	NPC478158
Remote Similarity	0.6298	NPC126492
Remote Similarity	0.6296	NPC183805
Remote Similarity	0.6292	NPC271797
Remote Similarity	0.6292	NPC21174
Remote Similarity	0.6289	NPC131887
Remote Similarity	0.6289	NPC171317
Remote Similarity	0.6289	NPC50503
Remote Similarity	0.6283	NPC472113
Remote Similarity	0.6283	NPC472292
Remote Similarity	0.6277	NPC315555
Remote Similarity	0.6269	NPC472293
Remote Similarity	0.6264	NPC314603
Remote Similarity	0.6264	NPC161861
Remote Similarity	0.625	NPC88315
Remote Similarity	0.6237	NPC71037
Remote Similarity	0.6237	NPC141454
Remote Similarity	0.6236	NPC214106
Remote Similarity	0.6236	NPC16667
Remote Similarity	0.623	NPC303225
Remote Similarity	0.6229	NPC212376
Remote Similarity	0.6229	NPC211572
Remote Similarity	0.6229	NPC70922
Remote Similarity	0.6229	NPC80597
Remote Similarity	0.6229	NPC75540
Remote Similarity	0.6229	NPC207726
Remote Similarity	0.6229	NPC473297
Remote Similarity	0.6224	NPC214428
Remote Similarity	0.6218	NPC195239
Remote Similarity	0.6218	NPC157828
Remote Similarity	0.6215	NPC67056
Remote Similarity	0.6213	NPC58268
Remote Similarity	0.6213	NPC101130
Remote Similarity	0.6213	NPC114033
Remote Similarity	0.6213	NPC129412
Remote Similarity	0.6211	NPC213629
Remote Similarity	0.6207	NPC318299
Remote Similarity	0.6205	NPC306376
Remote Similarity	0.6203	NPC472104
Remote Similarity	0.62	NPC54420
Remote Similarity	0.6194	NPC81561
Remote Similarity	0.6188	NPC470894
Remote Similarity	0.6186	NPC11445
Remote Similarity	0.6181	NPC314648
Remote Similarity	0.618	NPC255229
Remote Similarity	0.618	NPC322644
Remote Similarity	0.618	NPC81229
Remote Similarity	0.6176	NPC317752
Remote Similarity	0.6173	NPC472297
Remote Similarity	0.6173	NPC293917
Remote Similarity	0.6173	NPC472296
Remote Similarity	0.6173	NPC74413
Remote Similarity	0.6173	NPC241024
Remote Similarity	0.6171	NPC73952
Remote Similarity	0.6171	NPC25008
Remote Similarity	0.6171	NPC469760
Remote Similarity	0.6171	NPC259644
Remote Similarity	0.6171	NPC469786
Remote Similarity	0.6171	NPC469765
Remote Similarity	0.6171	NPC469763
Remote Similarity	0.6166	NPC45850
Remote Similarity	0.6162	NPC260900
Remote Similarity	0.6162	NPC476073
Remote Similarity	0.6158	NPC116573
Remote Similarity	0.6158	NPC129721
Remote Similarity	0.6154	NPC227582
Remote Similarity	0.6154	NPC280548
Remote Similarity	0.6154	NPC262898
Remote Similarity	0.615	NPC277350
Remote Similarity	0.615	NPC238457
Remote Similarity	0.615	NPC315638
Remote Similarity	0.615	NPC313345
Remote Similarity	0.615	NPC314855
Remote Similarity	0.615	NPC313796
Remote Similarity	0.6146	NPC474412
Remote Similarity	0.6146	NPC478157
Remote Similarity	0.6142	NPC252338
Remote Similarity	0.6139	NPC162860
Remote Similarity	0.6136	NPC161827
Remote Similarity	0.6129	NPC148140
Remote Similarity	0.612	NPC249614
Remote Similarity	0.6119	NPC314297
Remote Similarity	0.6119	NPC315545
Remote Similarity	0.6117	NPC243058
Remote Similarity	0.6117	NPC36405
Remote Similarity	0.6114	NPC471386

Drug Structure

NPD7882 OpenBabel08211712032D 42 46 0 0 0 0 0 0 0 0999 V2000 4.2696 -2.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3418 -3.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0803 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 -3.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5630 2.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1521 -0.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5948 -1.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5774 -2.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9412 2.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6669 1.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3783 3.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3669 1.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6329 0.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9284 -1.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7045 -1.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 1.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3389 -0.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7068 -2.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9266 1.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4107 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 -1.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -2.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2211 2.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2221 0.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6334 -0.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9272 1.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1139 -1.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7053 -0.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3355 -1.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -1.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8140 1.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4076 0.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0902 4.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5378 2.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9278 -0.5159 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 0.7062 -1.2219 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 1.2216 0.7060 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 1.5273 4.6325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3650 4.1334 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.0085 2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2378 2.4072 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 25 2 3 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 29 2 0 0 0 0 15 28 2 3 0 0 0 15 30 1 0 0 0 0 16 31 2 0 0 0 0 16 32 1 0 0 0 0 17 21 2 0 0 0 0 17 25 1 0 0 0 0 18 22 1 0 0 0 0 18 27 2 0 0 0 0 19 23 2 0 0 0 0 19 26 1 0 0 0 0 20 24 2 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 30 2 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 25 35 1 0 0 0 0 26 37 2 0 0 0 0 27 36 1 0 0 0 0 28 38 1 0 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 31 37 1 0 0 0 0 32 38 2 0 0 0 0 33 39 2 0 0 0 0 33 40 1 0 0 0 0 34 41 2 0 0 0 0 34 42 1 0 0 0 0 M CHG 4 35 -1 36 -1 40 -1 42 -1 M END $$$$

External Identifiers

TTD	DCL000237
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	23725028
ChEBI
CAS Number

Drug Properties

Molecular Weight	562.26
ALogP	1.081
MLogP	4.32
XLogP	1.1
HDA	8
HBD	0
Rotatable Bonds	16
TPSA	104.98
RO5 Violation	0