NPASS drugs

Drug Information

Drug ID:	NPD8281
Drug Name:	AE-0047
Molecular Formula:	C41H42N4O6
Canonical SMILES:	COC(=O)C1=C(C)NC(=C(C1c1cccc(c1)N(=O)=O)C(=O)OCCc1ccc(cc1)N1CCN(CC1)C(c1ccccc1)c1ccccc1)C
Standard InCHI:	InChI=1S/C41H42N4O6/c1-28-36(40(46)50-3)38(33-15-10-16-35(27-33)45(48)49)37(29(2)42-28)41(47)51-26-21-30-17-19-34(20-18-30)43-22-24-44(25-23-43)39(31-11-6-4-7-12-31)32-13-8-5-9-14-32/h4-20,27,38-39,42H,21-26H2,1-3H3
Standard InCHIKey:	OTTHUQAYARCXLP-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8281

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	210
0.1-0.2	1048
0.2-0.3	3880
0.3-0.4	10331
0.4-0.5	12280
0.5-0.6	2865
0.6-0.7	267
0.7-0.8	7
0.8-0.85	0
0.85-0.9	2
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	0.8545	NPC36836
High Similarity	0.8545	NPC63370
Intermediate Similarity	0.7619	NPC190945
Intermediate Similarity	0.7368	NPC313293
Intermediate Similarity	0.7112	NPC186669
Intermediate Similarity	0.7097	NPC469726
Intermediate Similarity	0.7097	NPC329338
Intermediate Similarity	0.7053	NPC470317
Intermediate Similarity	0.7017	NPC193410
Remote Similarity	0.6984	NPC6974
Remote Similarity	0.6978	NPC474058
Remote Similarity	0.6978	NPC248117
Remote Similarity	0.6973	NPC224970
Remote Similarity	0.6973	NPC167724
Remote Similarity	0.6973	NPC223595
Remote Similarity	0.6968	NPC264482
Remote Similarity	0.6968	NPC203202
Remote Similarity	0.6961	NPC123241
Remote Similarity	0.6961	NPC61013
Remote Similarity	0.6895	NPC218594
Remote Similarity	0.6895	NPC99043
Remote Similarity	0.6848	NPC293458
Remote Similarity	0.6839	NPC97584
Remote Similarity	0.6788	NPC159963
Remote Similarity	0.6786	NPC316405
Remote Similarity	0.6753	NPC471742
Remote Similarity	0.6735	NPC14994
Remote Similarity	0.6718	NPC49184
Remote Similarity	0.6717	NPC25401
Remote Similarity	0.6684	NPC307640
Remote Similarity	0.6667	NPC282339
Remote Similarity	0.6667	NPC473298
Remote Similarity	0.6667	NPC99632
Remote Similarity	0.665	NPC181928
Remote Similarity	0.6649	NPC36495
Remote Similarity	0.6617	NPC220151
Remote Similarity	0.6617	NPC19692
Remote Similarity	0.6535	NPC34717
Remote Similarity	0.6534	NPC319645
Remote Similarity	0.6528	NPC471743
Remote Similarity	0.6526	NPC473484
Remote Similarity	0.6502	NPC245916
Remote Similarity	0.6489	NPC176983
Remote Similarity	0.648	NPC288305
Remote Similarity	0.6477	NPC287358
Remote Similarity	0.6471	NPC90967
Remote Similarity	0.6457	NPC173295
Remote Similarity	0.6452	NPC469536
Remote Similarity	0.645	NPC477998
Remote Similarity	0.6448	NPC473329
Remote Similarity	0.6444	NPC282578
Remote Similarity	0.6441	NPC223242
Remote Similarity	0.6436	NPC201424
Remote Similarity	0.6436	NPC225319
Remote Similarity	0.641	NPC476326
Remote Similarity	0.6409	NPC115588
Remote Similarity	0.6393	NPC242000
Remote Similarity	0.639	NPC162440
Remote Similarity	0.6389	NPC308197
Remote Similarity	0.6388	NPC151171
Remote Similarity	0.6387	NPC182131
Remote Similarity	0.6387	NPC472115
Remote Similarity	0.6387	NPC472114
Remote Similarity	0.6384	NPC139373
Remote Similarity	0.6382	NPC52262
Remote Similarity	0.6377	NPC128265
Remote Similarity	0.6377	NPC254240
Remote Similarity	0.6377	NPC199851
Remote Similarity	0.6377	NPC294909
Remote Similarity	0.6377	NPC312870
Remote Similarity	0.6368	NPC189116
Remote Similarity	0.6364	NPC29285
Remote Similarity	0.6354	NPC470971
Remote Similarity	0.6345	NPC286994
Remote Similarity	0.6344	NPC478076
Remote Similarity	0.634	NPC210415
Remote Similarity	0.634	NPC181138
Remote Similarity	0.634	NPC276993
Remote Similarity	0.634	NPC21752
Remote Similarity	0.634	NPC242269
Remote Similarity	0.634	NPC293255
Remote Similarity	0.634	NPC298851
Remote Similarity	0.634	NPC476425
Remote Similarity	0.6337	NPC5630
Remote Similarity	0.6333	NPC87714
Remote Similarity	0.6333	NPC329833
Remote Similarity	0.6324	NPC314223
Remote Similarity	0.6324	NPC243756
Remote Similarity	0.6322	NPC314473
Remote Similarity	0.6319	NPC472242
Remote Similarity	0.6318	NPC21425
Remote Similarity	0.6316	NPC475223
Remote Similarity	0.6316	NPC469741
Remote Similarity	0.6316	NPC286871
Remote Similarity	0.631	NPC161827
Remote Similarity	0.6308	NPC475097
Remote Similarity	0.6305	NPC22476
Remote Similarity	0.6305	NPC203628
Remote Similarity	0.63	NPC472209
Remote Similarity	0.6289	NPC318183
Remote Similarity	0.6289	NPC469671
Remote Similarity	0.6289	NPC126676
Remote Similarity	0.6287	NPC102338
Remote Similarity	0.6287	NPC63199
Remote Similarity	0.6287	NPC111602
Remote Similarity	0.6287	NPC196251
Remote Similarity	0.6286	NPC475448
Remote Similarity	0.6286	NPC246983
Remote Similarity	0.6284	NPC478039
Remote Similarity	0.6272	NPC131977
Remote Similarity	0.6269	NPC63047
Remote Similarity	0.6269	NPC475248
Remote Similarity	0.6268	NPC469732
Remote Similarity	0.6268	NPC232600
Remote Similarity	0.6262	NPC303214
Remote Similarity	0.6256	NPC177261
Remote Similarity	0.6256	NPC223590
Remote Similarity	0.6245	NPC301501
Remote Similarity	0.6244	NPC285192
Remote Similarity	0.6244	NPC260075
Remote Similarity	0.6244	NPC14849
Remote Similarity	0.6239	NPC473837
Remote Similarity	0.6239	NPC471197
Remote Similarity	0.6238	NPC1464
Remote Similarity	0.6237	NPC472118
Remote Similarity	0.6234	NPC469722
Remote Similarity	0.6231	NPC476428
Remote Similarity	0.623	NPC253667
Remote Similarity	0.623	NPC35510
Remote Similarity	0.6228	NPC154922
Remote Similarity	0.6223	NPC473297
Remote Similarity	0.6218	NPC214960
Remote Similarity	0.6218	NPC279527
Remote Similarity	0.6217	NPC469450
Remote Similarity	0.6215	NPC474473
Remote Similarity	0.6214	NPC474121
Remote Similarity	0.6212	NPC131450
Remote Similarity	0.6212	NPC147298
Remote Similarity	0.6212	NPC182057
Remote Similarity	0.6211	NPC310403
Remote Similarity	0.6211	NPC263709
Remote Similarity	0.6211	NPC63210
Remote Similarity	0.6211	NPC148468
Remote Similarity	0.6211	NPC243673
Remote Similarity	0.6211	NPC97380
Remote Similarity	0.621	NPC471198
Remote Similarity	0.6205	NPC292265
Remote Similarity	0.6202	NPC265642
Remote Similarity	0.6202	NPC138615
Remote Similarity	0.6202	NPC132874
Remote Similarity	0.6202	NPC218733
Remote Similarity	0.6197	NPC477065
Remote Similarity	0.6196	NPC473541
Remote Similarity	0.6178	NPC27904
Remote Similarity	0.6176	NPC474059
Remote Similarity	0.6175	NPC471741
Remote Similarity	0.6173	NPC96901
Remote Similarity	0.6173	NPC251212
Remote Similarity	0.6173	NPC473743
Remote Similarity	0.6173	NPC191310
Remote Similarity	0.6173	NPC214626
Remote Similarity	0.6173	NPC139085
Remote Similarity	0.6166	NPC52059
Remote Similarity	0.6166	NPC470069
Remote Similarity	0.6165	NPC471825
Remote Similarity	0.6164	NPC469451
Remote Similarity	0.6164	NPC469452
Remote Similarity	0.6164	NPC244425
Remote Similarity	0.6164	NPC15384
Remote Similarity	0.6162	NPC254798
Remote Similarity	0.6162	NPC14325
Remote Similarity	0.6162	NPC28848
Remote Similarity	0.6154	NPC472241
Remote Similarity	0.6154	NPC469915
Remote Similarity	0.6154	NPC475128
Remote Similarity	0.615	NPC246140
Remote Similarity	0.615	NPC195787
Remote Similarity	0.615	NPC477161
Remote Similarity	0.6146	NPC276430
Remote Similarity	0.6142	NPC328611
Remote Similarity	0.6139	NPC322621
Remote Similarity	0.6136	NPC82070
Remote Similarity	0.6135	NPC230313
Remote Similarity	0.6135	NPC21483
Remote Similarity	0.6135	NPC198205
Remote Similarity	0.6133	NPC472243
Remote Similarity	0.6131	NPC321211
Remote Similarity	0.6127	NPC472244
Remote Similarity	0.6127	NPC470343
Remote Similarity	0.6124	NPC311054
Remote Similarity	0.6124	NPC253476
Remote Similarity	0.6124	NPC112752
Remote Similarity	0.6121	NPC474905
Remote Similarity	0.612	NPC469537
Remote Similarity	0.6119	NPC477159
Remote Similarity	0.6117	NPC472113
Remote Similarity	0.6117	NPC55493
Remote Similarity	0.6117	NPC122106
Remote Similarity	0.6111	NPC476441
Remote Similarity	0.6111	NPC320147

Drug Structure

NPD8281 OpenBabel08211713002D 52 57 0 0 1 0 0 0 0 0999 V2000 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 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 -12.1244 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1244 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -3.0000 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 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 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 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 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 0.8660 1.5000 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 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 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 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -9.5263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -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 1.7321 -1.0000 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 1.7321 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 3 50 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 31 2 0 0 0 0 12 31 1 0 0 0 0 13 32 2 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 35 2 0 0 0 0 17 19 1 0 0 0 0 17 30 2 0 0 0 0 18 20 2 0 0 0 0 18 30 1 0 0 0 0 19 34 2 0 0 0 0 20 34 1 0 0 0 0 21 26 1 0 0 0 0 21 30 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 44 1 0 0 0 0 26 51 1 0 0 0 0 27 33 2 0 0 0 0 27 35 1 0 0 0 0 28 36 2 0 0 0 0 28 42 1 0 0 0 0 29 37 2 0 0 0 0 29 42 1 0 0 0 0 31 39 1 0 0 0 0 32 39 1 0 0 0 0 33 38 1 0 0 0 0 34 43 1 0 0 0 0 35 45 1 0 0 0 0 36 38 1 0 0 0 0 36 40 1 0 0 0 0 37 38 1 0 0 0 0 37 41 1 0 0 0 0 39 44 1 0 0 0 0 40 46 2 0 0 0 0 40 50 1 0 0 0 0 41 47 2 0 0 0 0 41 51 1 0 0 0 0 42 52 1 0 0 0 0 45 48 2 0 0 0 0 45 49 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011478
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	686.31
ALogP	1.0452
MLogP	4.87
XLogP	11.638
HDA	7
HBD	1
Rotatable Bonds	17
TPSA	114.25
RO5 Violation	2