Drug Information

Drug ID:  NPD8106
Drug Name:  Olcegepant
Molecular Formula:  C38H47Br2N9O5
Canonical SMILES:  NCCCC[C@@H](C(=O)N1CCN(CC1)c1ccncc1)N=C([C@H](N=C(N1CCC(CC1)N1Cc2ccccc2N=C1O)O)Cc1cc(Br)c(c(c1)Br)O)O
Standard InCHI:  InChI=1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/t32-,33+/m0/s1
Standard InCHIKey:  ITIXDWVDFFXNEG-JHOUSYSJSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8106

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 0.7342 NPC33064
Intermediate Similarity 0.7342 NPC174489
Intermediate Similarity 0.728 NPC26641
Intermediate Similarity 0.7246 NPC326363
Intermediate Similarity 0.7241 NPC470502
Intermediate Similarity 0.722 NPC37152
Intermediate Similarity 0.7185 NPC200553
Intermediate Similarity 0.7179 NPC470503
Intermediate Similarity 0.7167 NPC162002
Intermediate Similarity 0.7143 NPC469727
Intermediate Similarity 0.7125 NPC325976
Intermediate Similarity 0.7119 NPC24370
Intermediate Similarity 0.7119 NPC214142
Intermediate Similarity 0.7119 NPC319232
Intermediate Similarity 0.7108 NPC314882
Intermediate Similarity 0.7089 NPC118559
Intermediate Similarity 0.7089 NPC124920
Intermediate Similarity 0.7089 NPC304307
Intermediate Similarity 0.7089 NPC261251
Intermediate Similarity 0.7089 NPC34580
Intermediate Similarity 0.707 NPC478009
Intermediate Similarity 0.7066 NPC28945
Intermediate Similarity 0.7064 NPC470501
Intermediate Similarity 0.7059 NPC100547
Intermediate Similarity 0.7054 NPC245055
Intermediate Similarity 0.7042 NPC279189
Intermediate Similarity 0.7031 NPC315467
Intermediate Similarity 0.7029 NPC223409
Intermediate Similarity 0.7029 NPC322135
Intermediate Similarity 0.7029 NPC95240
Intermediate Similarity 0.7021 NPC473317
Intermediate Similarity 0.7017 NPC186351
Intermediate Similarity 0.7 NPC14288
Remote Similarity 0.6996 NPC184225
Remote Similarity 0.6971 NPC321592
Remote Similarity 0.6971 NPC54803
Remote Similarity 0.6942 NPC284888
Remote Similarity 0.6942 NPC323752
Remote Similarity 0.6938 NPC478010
Remote Similarity 0.6933 NPC125597
Remote Similarity 0.6929 NPC478006
Remote Similarity 0.687 NPC478011
Remote Similarity 0.6849 NPC175150
Remote Similarity 0.6849 NPC243633
Remote Similarity 0.6849 NPC220851
Remote Similarity 0.6846 NPC117980
Remote Similarity 0.6844 NPC314176
Remote Similarity 0.6842 NPC59779
Remote Similarity 0.6842 NPC124542
Remote Similarity 0.6842 NPC471177
Remote Similarity 0.6838 NPC237740
Remote Similarity 0.6831 NPC477516
Remote Similarity 0.6829 NPC82472
Remote Similarity 0.6803 NPC220852
Remote Similarity 0.6789 NPC285343
Remote Similarity 0.6777 NPC471178
Remote Similarity 0.6774 NPC271792
Remote Similarity 0.6771 NPC324149
Remote Similarity 0.6762 NPC191863
Remote Similarity 0.6762 NPC289776
Remote Similarity 0.6762 NPC133470
Remote Similarity 0.6758 NPC475746
Remote Similarity 0.6748 NPC477549
Remote Similarity 0.6742 NPC478012
Remote Similarity 0.6737 NPC74969
Remote Similarity 0.6736 NPC323244
Remote Similarity 0.6731 NPC314056
Remote Similarity 0.6726 NPC78767
Remote Similarity 0.6726 NPC473814
Remote Similarity 0.6723 NPC313804
Remote Similarity 0.6723 NPC315804
Remote Similarity 0.6709 NPC72956
Remote Similarity 0.6697 NPC94752
Remote Similarity 0.6696 NPC53144
Remote Similarity 0.6693 NPC470504
Remote Similarity 0.6681 NPC471194
Remote Similarity 0.6681 NPC471193
Remote Similarity 0.6681 NPC153980
Remote Similarity 0.6681 NPC6865
Remote Similarity 0.668 NPC272549
Remote Similarity 0.668 NPC115595
Remote Similarity 0.6667 NPC153400
Remote Similarity 0.6654 NPC478013
Remote Similarity 0.6652 NPC74153
Remote Similarity 0.6652 NPC477111
Remote Similarity 0.6639 NPC304926
Remote Similarity 0.6639 NPC476041
Remote Similarity 0.6639 NPC27041
Remote Similarity 0.6638 NPC477113
Remote Similarity 0.6637 NPC93390
Remote Similarity 0.6627 NPC41679
Remote Similarity 0.6626 NPC328924
Remote Similarity 0.6624 NPC80596
Remote Similarity 0.661 NPC128084
Remote Similarity 0.66 NPC477861
Remote Similarity 0.6597 NPC183407
Remote Similarity 0.6597 NPC471192
Remote Similarity 0.6595 NPC470505
Remote Similarity 0.6582 NPC477610
Remote Similarity 0.658 NPC211813
Remote Similarity 0.6578 NPC473763
Remote Similarity 0.6578 NPC117244
Remote Similarity 0.6573 NPC97902
Remote Similarity 0.6569 NPC477715
Remote Similarity 0.6567 NPC476121
Remote Similarity 0.6567 NPC476124
Remote Similarity 0.6562 NPC181081
Remote Similarity 0.656 NPC150048
Remote Similarity 0.656 NPC203754
Remote Similarity 0.6557 NPC60006
Remote Similarity 0.6553 NPC476116
Remote Similarity 0.6552 NPC200836
Remote Similarity 0.6549 NPC99666
Remote Similarity 0.6549 NPC304187
Remote Similarity 0.6549 NPC471448
Remote Similarity 0.6549 NPC477166
Remote Similarity 0.6548 NPC171393
Remote Similarity 0.6548 NPC295452
Remote Similarity 0.6542 NPC475736
Remote Similarity 0.6542 NPC477714
Remote Similarity 0.654 NPC207020
Remote Similarity 0.6537 NPC475935
Remote Similarity 0.6537 NPC52909
Remote Similarity 0.6537 NPC94211
Remote Similarity 0.6535 NPC469734
Remote Similarity 0.6535 NPC222018
Remote Similarity 0.6532 NPC228835
Remote Similarity 0.6527 NPC322064
Remote Similarity 0.6527 NPC67658
Remote Similarity 0.6525 NPC85273
Remote Similarity 0.6524 NPC475070
Remote Similarity 0.6524 NPC470500
Remote Similarity 0.6522 NPC477109
Remote Similarity 0.6522 NPC477108
Remote Similarity 0.6522 NPC477107
Remote Similarity 0.652 NPC473821
Remote Similarity 0.6516 NPC245348
Remote Similarity 0.6515 NPC168209
Remote Similarity 0.6509 NPC471617
Remote Similarity 0.6506 NPC475635
Remote Similarity 0.6502 NPC162748
Remote Similarity 0.6495 NPC97367
Remote Similarity 0.6494 NPC269203
Remote Similarity 0.6494 NPC106771
Remote Similarity 0.6494 NPC23420
Remote Similarity 0.6494 NPC77241
Remote Similarity 0.6494 NPC315491
Remote Similarity 0.6494 NPC303820
Remote Similarity 0.6494 NPC13456
Remote Similarity 0.6494 NPC166209
Remote Similarity 0.6494 NPC45459
Remote Similarity 0.6494 NPC205254
Remote Similarity 0.6493 NPC77101
Remote Similarity 0.6492 NPC89987
Remote Similarity 0.6485 NPC478157
Remote Similarity 0.6483 NPC162860
Remote Similarity 0.6482 NPC201831
Remote Similarity 0.6482 NPC17487
Remote Similarity 0.6482 NPC473312
Remote Similarity 0.6476 NPC477167
Remote Similarity 0.6476 NPC473342
Remote Similarity 0.6475 NPC167908
Remote Similarity 0.6473 NPC281049
Remote Similarity 0.6468 NPC54420
Remote Similarity 0.6463 NPC6215
Remote Similarity 0.6463 NPC476491
Remote Similarity 0.6459 NPC477630
Remote Similarity 0.6459 NPC477635
Remote Similarity 0.6458 NPC477110
Remote Similarity 0.6453 NPC473376
Remote Similarity 0.6452 NPC477112
Remote Similarity 0.645 NPC220797
Remote Similarity 0.645 NPC475914
Remote Similarity 0.645 NPC201266
Remote Similarity 0.645 NPC474318
Remote Similarity 0.645 NPC268744
Remote Similarity 0.645 NPC153123
Remote Similarity 0.6444 NPC17059
Remote Similarity 0.6441 NPC18348
Remote Similarity 0.6438 NPC469938
Remote Similarity 0.6437 NPC471762
Remote Similarity 0.6435 NPC262898
Remote Similarity 0.6434 NPC316110
Remote Similarity 0.6434 NPC315893
Remote Similarity 0.6434 NPC478141
Remote Similarity 0.6434 NPC313587
Remote Similarity 0.6431 NPC321939
Remote Similarity 0.6429 NPC320968
Remote Similarity 0.6426 NPC175602
Remote Similarity 0.6425 NPC11126
Remote Similarity 0.6423 NPC2497
Remote Similarity 0.6416 NPC246591
Remote Similarity 0.6416 NPC213629
Remote Similarity 0.6414 NPC295228
Remote Similarity 0.6414 NPC61038
Remote Similarity 0.6414 NPC478158
Remote Similarity 0.6412 NPC216369
Remote Similarity 0.6409 NPC471536
Remote Similarity 0.6408 NPC130570
Remote Similarity 0.6407 NPC265576

Drug Structure

External Identifiers

TTD   DNC000315; DCL000187
DrugBank   DB04869
ChEMBL   CHEMBL207197
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   6918509
ChEBI  
CAS Number  204697-65-4

Drug Properties

Molecular Weight  867.21
ALogP  -1.9342
MLogP  3.88
XLogP  5.999
HDA  13
HBD  5
Rotatable Bonds  21
TPSA  186.94
RO5 Violation  3