Drug Information

Drug ID:  NPD8002
Drug Name:  
Molecular Formula:  C36H39N3O6
Canonical SMILES:  COC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1)N(=O)=O)C(=O)OCCCN1CCC(CC1)(c1ccccc1)c1ccccc1)C
Standard InCHI:  InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,37H,11,18-23H2,1-3H3/t33-/m0/s1
Standard InCHIKey:  SVJMLYUFVDMUHP-XIFFEERXSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8002

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.


  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 0.9032 NPC36836
High Similarity 0.9032 NPC63370
Intermediate Similarity 0.8153 NPC190945
Intermediate Similarity 0.7167 NPC186669
Intermediate Similarity 0.7151 NPC329338
Intermediate Similarity 0.7151 NPC469726
Intermediate Similarity 0.7127 NPC6974
Intermediate Similarity 0.7111 NPC203202
Intermediate Similarity 0.7111 NPC264482
Intermediate Similarity 0.7069 NPC193410
Intermediate Similarity 0.7033 NPC99043
Intermediate Similarity 0.7033 NPC218594
Intermediate Similarity 0.7029 NPC248117
Intermediate Similarity 0.7022 NPC223595
Intermediate Similarity 0.7022 NPC224970
Intermediate Similarity 0.7022 NPC167724
Intermediate Similarity 0.7011 NPC123241
Intermediate Similarity 0.7011 NPC61013
Remote Similarity 0.6919 NPC159963
Remote Similarity 0.6893 NPC293458
Remote Similarity 0.6882 NPC97584
Remote Similarity 0.6864 NPC282578
Remote Similarity 0.6862 NPC14994
Remote Similarity 0.6798 NPC282339
Remote Similarity 0.6798 NPC99632
Remote Similarity 0.6789 NPC313293
Remote Similarity 0.6754 NPC25401
Remote Similarity 0.6742 NPC474058
Remote Similarity 0.6721 NPC298851
Remote Similarity 0.6721 NPC293255
Remote Similarity 0.6721 NPC181138
Remote Similarity 0.6721 NPC21752
Remote Similarity 0.6721 NPC210415
Remote Similarity 0.6721 NPC276993
Remote Similarity 0.6705 NPC161827
Remote Similarity 0.6685 NPC36495
Remote Similarity 0.6667 NPC473329
Remote Similarity 0.6649 NPC470317
Remote Similarity 0.663 NPC307640
Remote Similarity 0.661 NPC473297
Remote Similarity 0.6592 NPC263709
Remote Similarity 0.6592 NPC243673
Remote Similarity 0.6592 NPC97380
Remote Similarity 0.6592 NPC310403
Remote Similarity 0.6592 NPC148468
Remote Similarity 0.6592 NPC63210
Remote Similarity 0.659 NPC473541
Remote Similarity 0.6573 NPC469536
Remote Similarity 0.6568 NPC319645
Remote Similarity 0.6562 NPC316405
Remote Similarity 0.6556 NPC225319
Remote Similarity 0.655 NPC475128
Remote Similarity 0.6538 NPC52059
Remote Similarity 0.6538 NPC470069
Remote Similarity 0.6519 NPC176983
Remote Similarity 0.6467 NPC473484
Remote Similarity 0.6464 NPC201424
Remote Similarity 0.6446 NPC314473
Remote Similarity 0.6444 NPC211525
Remote Similarity 0.6444 NPC153694
Remote Similarity 0.6441 NPC243756
Remote Similarity 0.6437 NPC260194
Remote Similarity 0.6429 NPC223590
Remote Similarity 0.6429 NPC472121
Remote Similarity 0.6413 NPC214960
Remote Similarity 0.6413 NPC279527
Remote Similarity 0.6411 NPC473837
Remote Similarity 0.6406 NPC52262
Remote Similarity 0.6406 NPC469460
Remote Similarity 0.6406 NPC49184
Remote Similarity 0.6396 NPC19692
Remote Similarity 0.6396 NPC220151
Remote Similarity 0.6391 NPC173295
Remote Similarity 0.6389 NPC29285
Remote Similarity 0.6369 NPC313663
Remote Similarity 0.6369 NPC478076
Remote Similarity 0.6364 NPC96901
Remote Similarity 0.6364 NPC245916
Remote Similarity 0.6364 NPC94602
Remote Similarity 0.6359 NPC473298
Remote Similarity 0.6354 NPC471742
Remote Similarity 0.6349 NPC260075
Remote Similarity 0.634 NPC181928
Remote Similarity 0.6339 NPC286871
Remote Similarity 0.6337 NPC475223
Remote Similarity 0.6332 NPC162440
Remote Similarity 0.6328 NPC242000
Remote Similarity 0.6325 NPC122235
Remote Similarity 0.6325 NPC81092
Remote Similarity 0.6325 NPC103605
Remote Similarity 0.6322 NPC308197
Remote Similarity 0.6321 NPC472209
Remote Similarity 0.6316 NPC159722
Remote Similarity 0.6313 NPC223242
Remote Similarity 0.6313 NPC474121
Remote Similarity 0.6308 NPC477998
Remote Similarity 0.6305 NPC475448
Remote Similarity 0.6305 NPC246983
Remote Similarity 0.6304 NPC189116
Remote Similarity 0.628 NPC226794
Remote Similarity 0.6277 NPC214626
Remote Similarity 0.6277 NPC139085
Remote Similarity 0.6277 NPC251212
Remote Similarity 0.6276 NPC473008
Remote Similarity 0.6275 NPC329833
Remote Similarity 0.6275 NPC87714
Remote Similarity 0.6263 NPC476326
Remote Similarity 0.6257 NPC469915
Remote Similarity 0.6256 NPC139373
Remote Similarity 0.625 NPC475962
Remote Similarity 0.625 NPC469741
Remote Similarity 0.6244 NPC22476
Remote Similarity 0.6244 NPC203628
Remote Similarity 0.6243 NPC114808
Remote Similarity 0.6242 NPC472165
Remote Similarity 0.6238 NPC254240
Remote Similarity 0.6238 NPC312870
Remote Similarity 0.6238 NPC128265
Remote Similarity 0.6238 NPC294909
Remote Similarity 0.6238 NPC199851
Remote Similarity 0.6237 NPC278887
Remote Similarity 0.6233 NPC473667
Remote Similarity 0.6231 NPC198205
Remote Similarity 0.6231 NPC34717
Remote Similarity 0.6231 NPC21483
Remote Similarity 0.6223 NPC469671
Remote Similarity 0.6223 NPC126676
Remote Similarity 0.6222 NPC122106
Remote Similarity 0.6219 NPC311054
Remote Similarity 0.6219 NPC112752
Remote Similarity 0.6212 NPC55493
Remote Similarity 0.6211 NPC64340
Remote Similarity 0.6211 NPC471743
Remote Similarity 0.6198 NPC286994
Remote Similarity 0.6196 NPC309531
Remote Similarity 0.6196 NPC472102
Remote Similarity 0.6193 NPC5630
Remote Similarity 0.619 NPC285622
Remote Similarity 0.619 NPC476425
Remote Similarity 0.619 NPC177261
Remote Similarity 0.6183 NPC472106
Remote Similarity 0.6176 NPC1464
Remote Similarity 0.6175 NPC113946
Remote Similarity 0.6169 NPC198390
Remote Similarity 0.6169 NPC90967
Remote Similarity 0.6168 NPC239990
Remote Similarity 0.6168 NPC152850
Remote Similarity 0.6168 NPC140311
Remote Similarity 0.6168 NPC89923
Remote Similarity 0.6168 NPC105114
Remote Similarity 0.6168 NPC71933
Remote Similarity 0.6167 NPC475763
Remote Similarity 0.6167 NPC314223
Remote Similarity 0.6166 NPC288305
Remote Similarity 0.6165 NPC477161
Remote Similarity 0.6162 NPC472117
Remote Similarity 0.6158 NPC475097
Remote Similarity 0.6158 NPC116519
Remote Similarity 0.6154 NPC158854
Remote Similarity 0.615 NPC476129
Remote Similarity 0.615 NPC476207
Remote Similarity 0.615 NPC476205
Remote Similarity 0.615 NPC476257
Remote Similarity 0.615 NPC476206
Remote Similarity 0.615 NPC476212
Remote Similarity 0.615 NPC230313
Remote Similarity 0.615 NPC182131
Remote Similarity 0.615 NPC476256
Remote Similarity 0.615 NPC259791
Remote Similarity 0.6145 NPC474926
Remote Similarity 0.6143 NPC131977
Remote Similarity 0.6141 NPC469461
Remote Similarity 0.614 NPC474473
Remote Similarity 0.6136 NPC469537
Remote Similarity 0.6134 NPC477159
Remote Similarity 0.6127 NPC469732
Remote Similarity 0.6127 NPC176371
Remote Similarity 0.6127 NPC232600
Remote Similarity 0.6127 NPC136573
Remote Similarity 0.6124 NPC470579
Remote Similarity 0.612 NPC477156
Remote Similarity 0.612 NPC477157
Remote Similarity 0.6119 NPC303214
Remote Similarity 0.6119 NPC108804
Remote Similarity 0.6119 NPC476218
Remote Similarity 0.6117 NPC63047
Remote Similarity 0.6117 NPC475248
Remote Similarity 0.6116 NPC301501
Remote Similarity 0.6114 NPC22082
Remote Similarity 0.6114 NPC186284
Remote Similarity 0.6111 NPC318086
Remote Similarity 0.6111 NPC106593
Remote Similarity 0.6108 NPC90358
Remote Similarity 0.6108 NPC107828
Remote Similarity 0.6108 NPC73644
Remote Similarity 0.6108 NPC136453
Remote Similarity 0.6108 NPC477158
Remote Similarity 0.6105 NPC191310
Remote Similarity 0.6105 NPC473743
Remote Similarity 0.61 NPC471825

Drug Structure

External Identifiers

TTD   DNC003951
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   60602
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  609.28
ALogP  0.6686
MLogP  4.43
XLogP  11.913
HDA  6
HBD  1
Rotatable Bonds  16
TPSA  111.01
RO5 Violation  2