Drug Information

Drug ID:  NPD7855
Drug Name:  
Molecular Formula:  C34H31N5O6
Canonical SMILES:  OC(=Nc1cccc(c1)C(=O)O)N[C@@H]1C(=O)N(c2ccccc2)c2c(N(C1=O)CC(=O)N(c1ccccc1)C(C)C)cccc2
Standard InCHI:  InChI=1S/C34H31N5O6/c1-22(2)38(25-14-5-3-6-15-25)29(40)21-37-27-18-9-10-19-28(27)39(26-16-7-4-8-17-26)32(42)30(31(37)41)36-34(45)35-24-13-11-12-23(20-24)33(43)44/h3-20,22,30H,21H2,1-2H3,(H,43,44)(H2,35,36,45)/t30-/m0/s1
Standard InCHIKey:  CABBMMXFOOZVMS-PMERELPUSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7855

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
Intermediate Similarity 0.7632 NPC313293
Intermediate Similarity 0.7514 NPC471743
Intermediate Similarity 0.75 NPC470317
Intermediate Similarity 0.7473 NPC182131
Intermediate Similarity 0.7459 NPC189116
Intermediate Similarity 0.7418 NPC471130
Intermediate Similarity 0.738 NPC14849
Intermediate Similarity 0.7348 NPC27904
Intermediate Similarity 0.7308 NPC88970
Intermediate Similarity 0.7273 NPC328611
Intermediate Similarity 0.7259 NPC472540
Intermediate Similarity 0.7259 NPC472539
Intermediate Similarity 0.7259 NPC470787
Intermediate Similarity 0.7249 NPC182057
Intermediate Similarity 0.7249 NPC147298
Intermediate Similarity 0.7249 NPC131450
Intermediate Similarity 0.7222 NPC472542
Intermediate Similarity 0.7222 NPC472541
Intermediate Similarity 0.7192 NPC225400
Intermediate Similarity 0.7188 NPC471742
Intermediate Similarity 0.7157 NPC470786
Intermediate Similarity 0.7157 NPC472538
Intermediate Similarity 0.7157 NPC471155
Intermediate Similarity 0.7122 NPC270241
Intermediate Similarity 0.709 NPC248862
Intermediate Similarity 0.7029 NPC43477
Intermediate Similarity 0.7005 NPC471196
Intermediate Similarity 0.7005 NPC471195
Remote Similarity 0.6981 NPC248601
Remote Similarity 0.6957 NPC285192
Remote Similarity 0.6952 NPC471741
Remote Similarity 0.6943 NPC475685
Remote Similarity 0.6935 NPC199737
Remote Similarity 0.6927 NPC295548
Remote Similarity 0.6919 NPC154478
Remote Similarity 0.6902 NPC84317
Remote Similarity 0.6891 NPC474041
Remote Similarity 0.6889 NPC254798
Remote Similarity 0.6879 NPC253476
Remote Similarity 0.6872 NPC243058
Remote Similarity 0.6837 NPC203635
Remote Similarity 0.6818 NPC473815
Remote Similarity 0.6818 NPC315224
Remote Similarity 0.6809 NPC223207
Remote Similarity 0.6804 NPC256268
Remote Similarity 0.68 NPC92803
Remote Similarity 0.6788 NPC475607
Remote Similarity 0.6772 NPC304074
Remote Similarity 0.6772 NPC471771
Remote Similarity 0.6772 NPC290755
Remote Similarity 0.6768 NPC90415
Remote Similarity 0.6753 NPC219848
Remote Similarity 0.6753 NPC474081
Remote Similarity 0.6736 NPC475594
Remote Similarity 0.6732 NPC106118
Remote Similarity 0.672 NPC138293
Remote Similarity 0.672 NPC113056
Remote Similarity 0.6719 NPC474814
Remote Similarity 0.6719 NPC112336
Remote Similarity 0.6716 NPC316282
Remote Similarity 0.67 NPC18890
Remote Similarity 0.67 NPC198401
Remote Similarity 0.6698 NPC471197
Remote Similarity 0.6686 NPC162417
Remote Similarity 0.6686 NPC316104
Remote Similarity 0.6685 NPC242933
Remote Similarity 0.6667 NPC471944
Remote Similarity 0.6667 NPC132636
Remote Similarity 0.6667 NPC471198
Remote Similarity 0.6649 NPC469243
Remote Similarity 0.6633 NPC475761
Remote Similarity 0.6609 NPC314098
Remote Similarity 0.658 NPC471778
Remote Similarity 0.6576 NPC300596
Remote Similarity 0.6576 NPC237649
Remote Similarity 0.6574 NPC147983
Remote Similarity 0.6574 NPC177996
Remote Similarity 0.6573 NPC287358
Remote Similarity 0.6561 NPC475544
Remote Similarity 0.6557 NPC478039
Remote Similarity 0.6548 NPC474815
Remote Similarity 0.654 NPC471191
Remote Similarity 0.6531 NPC196243
Remote Similarity 0.6524 NPC295021
Remote Similarity 0.6497 NPC474473
Remote Similarity 0.6492 NPC289776
Remote Similarity 0.6492 NPC191863
Remote Similarity 0.6492 NPC133470
Remote Similarity 0.6488 NPC229353
Remote Similarity 0.648 NPC470548
Remote Similarity 0.6468 NPC244425
Remote Similarity 0.6468 NPC15384
Remote Similarity 0.6464 NPC2823
Remote Similarity 0.6462 NPC318183
Remote Similarity 0.6461 NPC300299
Remote Similarity 0.6461 NPC173295
Remote Similarity 0.6436 NPC473580
Remote Similarity 0.6436 NPC150308
Remote Similarity 0.6436 NPC471132
Remote Similarity 0.6429 NPC472241
Remote Similarity 0.6413 NPC472242
Remote Similarity 0.641 NPC198254
Remote Similarity 0.641 NPC274198
Remote Similarity 0.6409 NPC472243
Remote Similarity 0.6394 NPC471199
Remote Similarity 0.6379 NPC322433
Remote Similarity 0.6359 NPC153980
Remote Similarity 0.6359 NPC471193
Remote Similarity 0.6359 NPC471194
Remote Similarity 0.6359 NPC6865
Remote Similarity 0.6354 NPC83214
Remote Similarity 0.6338 NPC314648
Remote Similarity 0.6327 NPC276506
Remote Similarity 0.6324 NPC311658
Remote Similarity 0.6319 NPC207554
Remote Similarity 0.6313 NPC72956
Remote Similarity 0.6311 NPC276430
Remote Similarity 0.6296 NPC117032
Remote Similarity 0.6294 NPC292265
Remote Similarity 0.6294 NPC126676
Remote Similarity 0.6294 NPC469671
Remote Similarity 0.6294 NPC355
Remote Similarity 0.629 NPC259678
Remote Similarity 0.6287 NPC314659
Remote Similarity 0.6279 NPC243850
Remote Similarity 0.6277 NPC144691
Remote Similarity 0.6273 NPC322064
Remote Similarity 0.625 NPC478141
Remote Similarity 0.625 NPC473001
Remote Similarity 0.6245 NPC477516
Remote Similarity 0.6244 NPC472118
Remote Similarity 0.6238 NPC197335
Remote Similarity 0.6233 NPC313796
Remote Similarity 0.6233 NPC313345
Remote Similarity 0.6233 NPC314855
Remote Similarity 0.6233 NPC315638
Remote Similarity 0.6229 NPC205946
Remote Similarity 0.6225 NPC235194
Remote Similarity 0.6224 NPC472115
Remote Similarity 0.6224 NPC472114
Remote Similarity 0.6219 NPC475094
Remote Similarity 0.6215 NPC111428
Remote Similarity 0.621 NPC244856
Remote Similarity 0.6209 NPC474916
Remote Similarity 0.6204 NPC314297
Remote Similarity 0.6204 NPC315545
Remote Similarity 0.6199 NPC471192
Remote Similarity 0.6195 NPC87391
Remote Similarity 0.6193 NPC477937
Remote Similarity 0.6188 NPC153554
Remote Similarity 0.6181 NPC242269
Remote Similarity 0.6178 NPC220851
Remote Similarity 0.6178 NPC469903
Remote Similarity 0.617 NPC13470
Remote Similarity 0.6164 NPC17160
Remote Similarity 0.6164 NPC313720
Remote Similarity 0.6161 NPC272174
Remote Similarity 0.6158 NPC314223
Remote Similarity 0.6142 NPC328649
Remote Similarity 0.6142 NPC278887
Remote Similarity 0.6136 NPC470343
Remote Similarity 0.6136 NPC472244
Remote Similarity 0.6134 NPC36495
Remote Similarity 0.6133 NPC474896
Remote Similarity 0.6127 NPC130931
Remote Similarity 0.612 NPC159722
Remote Similarity 0.612 NPC122553
Remote Similarity 0.6119 NPC314834
Remote Similarity 0.6111 NPC66490
Remote Similarity 0.6111 NPC207428
Remote Similarity 0.6111 NPC469904
Remote Similarity 0.6109 NPC250448
Remote Similarity 0.6109 NPC306644
Remote Similarity 0.6109 NPC236424
Remote Similarity 0.6108 NPC471164
Remote Similarity 0.6106 NPC31097
Remote Similarity 0.6103 NPC474058
Remote Similarity 0.61 NPC475532
Remote Similarity 0.61 NPC177261
Remote Similarity 0.6098 NPC21429
Remote Similarity 0.6096 NPC314186
Remote Similarity 0.6096 NPC323798
Remote Similarity 0.6093 NPC471436
Remote Similarity 0.6089 NPC472245
Remote Similarity 0.6089 NPC194562
Remote Similarity 0.6087 NPC181527
Remote Similarity 0.6087 NPC319645
Remote Similarity 0.6087 NPC238412
Remote Similarity 0.6081 NPC274842
Remote Similarity 0.607 NPC165285
Remote Similarity 0.6068 NPC307396
Remote Similarity 0.6068 NPC133003
Remote Similarity 0.6067 NPC199738
Remote Similarity 0.6067 NPC210950
Remote Similarity 0.6058 NPC313587
Remote Similarity 0.6058 NPC315893
Remote Similarity 0.6058 NPC316110
Remote Similarity 0.6054 NPC315051
Remote Similarity 0.6051 NPC469902
Remote Similarity 0.6051 NPC473003

Drug Structure

External Identifiers

TTD   DCL000119
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   51353551
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  605.23
ALogP  -2.5254
MLogP  3.99
XLogP  8.27
HDA  11
HBD  3
Rotatable Bonds  14
TPSA  142.85
RO5 Violation  2