Drug Information

Drug ID:  NPD8643
Drug Name:  BILD-1357
Molecular Formula:  C51H76N6O8
Canonical SMILES:  CC[C@H](C(C)(C)C)N=C([C@H](C1(CCCC1)C(=O)O)N=C([C@@H](N=C([C@H](C(C)(C)C)N=C([C@@H](N(C(=O)C(Cc1ccccc1)Cc1ccccc1)C)C(C)C)O)O)CC(=O)N1CCCC1)O)O
Standard InCHI:  InChI=1S/C51H76N6O8/c1-11-38(49(4,5)6)53-46(62)42(51(48(64)65)26-18-19-27-51)55-43(59)37(32-39(58)57-28-20-21-29-57)52-45(61)41(50(7,8)9)54-44(60)40(33(2)3)56(10)47(63)36(30-34-22-14-12-15-23-34)31-35-24-16-13-17-25-35/h12-17,22-25,33,36-38,40-42H,11,18-21,26-32H2,1-10H3,(H,52,61)(H,53,62)(H,54,60)(H,55,59)(H,64,65)/t37-,38+,40-,41+,42+/m0/s1
Standard InCHIKey:  QRACUPFHILQVKO-ZEIRWQBWSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8643

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 0.8357 NPC161069
Intermediate Similarity 0.8235 NPC255447
Intermediate Similarity 0.8222 NPC473322
Intermediate Similarity 0.8154 NPC470546
Intermediate Similarity 0.8125 NPC138775
Intermediate Similarity 0.8112 NPC209509
Intermediate Similarity 0.8077 NPC470545
Intermediate Similarity 0.803 NPC200964
Intermediate Similarity 0.8029 NPC200589
Intermediate Similarity 0.8028 NPC263493
Intermediate Similarity 0.8028 NPC269398
Intermediate Similarity 0.8 NPC470544
Intermediate Similarity 0.7986 NPC5620
Intermediate Similarity 0.7917 NPC476978
Intermediate Similarity 0.7887 NPC132636
Intermediate Similarity 0.7868 NPC47667
Intermediate Similarity 0.7862 NPC322878
Intermediate Similarity 0.7852 NPC122590
Intermediate Similarity 0.7846 NPC33742
Intermediate Similarity 0.7832 NPC476259
Intermediate Similarity 0.7826 NPC111428
Intermediate Similarity 0.7817 NPC471264
Intermediate Similarity 0.7817 NPC471265
Intermediate Similarity 0.777 NPC129666
Intermediate Similarity 0.7769 NPC276949
Intermediate Similarity 0.7769 NPC35850
Intermediate Similarity 0.7762 NPC92784
Intermediate Similarity 0.7762 NPC98424
Intermediate Similarity 0.7762 NPC476133
Intermediate Similarity 0.7762 NPC178662
Intermediate Similarity 0.7762 NPC470884
Intermediate Similarity 0.7737 NPC101719
Intermediate Similarity 0.7724 NPC139326
Intermediate Similarity 0.7724 NPC176226
Intermediate Similarity 0.7724 NPC197682
Intermediate Similarity 0.7721 NPC6975
Intermediate Similarity 0.7714 NPC130309
Intermediate Similarity 0.7703 NPC105717
Intermediate Similarity 0.7703 NPC240848
Intermediate Similarity 0.7692 NPC127741
Intermediate Similarity 0.7687 NPC262077
Intermediate Similarity 0.7667 NPC162104
Intermediate Similarity 0.7664 NPC222466
Intermediate Similarity 0.7655 NPC168113
Intermediate Similarity 0.7651 NPC2501
Intermediate Similarity 0.7635 NPC225648
Intermediate Similarity 0.7635 NPC145113
Intermediate Similarity 0.7635 NPC329761
Intermediate Similarity 0.7632 NPC469903
Intermediate Similarity 0.7619 NPC313867
Intermediate Similarity 0.7619 NPC316008
Intermediate Similarity 0.7606 NPC287401
Intermediate Similarity 0.7574 NPC71684
Intermediate Similarity 0.7574 NPC202521
Intermediate Similarity 0.7568 NPC314358
Intermediate Similarity 0.7551 NPC52748
Intermediate Similarity 0.7551 NPC314388
Intermediate Similarity 0.7551 NPC315283
Intermediate Similarity 0.7532 NPC297145
Intermediate Similarity 0.7532 NPC197743
Intermediate Similarity 0.7518 NPC300315
Intermediate Similarity 0.75 NPC476990
Intermediate Similarity 0.75 NPC286551
Intermediate Similarity 0.75 NPC478014
Intermediate Similarity 0.75 NPC478015
Intermediate Similarity 0.75 NPC478016
Intermediate Similarity 0.7468 NPC61004
Intermediate Similarity 0.7466 NPC239762
Intermediate Similarity 0.7466 NPC163392
Intermediate Similarity 0.7464 NPC46427
Intermediate Similarity 0.7463 NPC315276
Intermediate Similarity 0.7463 NPC14672
Intermediate Similarity 0.7463 NPC239357
Intermediate Similarity 0.7463 NPC285926
Intermediate Similarity 0.7448 NPC43755
Intermediate Similarity 0.7436 NPC469902
Intermediate Similarity 0.7429 NPC477937
Intermediate Similarity 0.7424 NPC474584
Intermediate Similarity 0.7407 NPC477462
Intermediate Similarity 0.74 NPC16188
Intermediate Similarity 0.7391 NPC252878
Intermediate Similarity 0.7386 NPC202198
Intermediate Similarity 0.7383 NPC315266
Intermediate Similarity 0.7376 NPC319766
Intermediate Similarity 0.7353 NPC310467
Intermediate Similarity 0.7351 NPC471820
Intermediate Similarity 0.7351 NPC471821
Intermediate Similarity 0.7348 NPC329011
Intermediate Similarity 0.7338 NPC175726
Intermediate Similarity 0.7338 NPC474082
Intermediate Similarity 0.732 NPC233702
Intermediate Similarity 0.7317 NPC473001
Intermediate Similarity 0.731 NPC248283
Intermediate Similarity 0.7279 NPC169328
Intermediate Similarity 0.7278 NPC241794
Intermediate Similarity 0.7273 NPC319579
Intermediate Similarity 0.7259 NPC197470
Intermediate Similarity 0.7254 NPC71933
Intermediate Similarity 0.7254 NPC89923
Intermediate Similarity 0.7254 NPC105114
Intermediate Similarity 0.7254 NPC239990
Intermediate Similarity 0.7254 NPC152850
Intermediate Similarity 0.7248 NPC77905
Intermediate Similarity 0.723 NPC46098
Intermediate Similarity 0.723 NPC307357
Intermediate Similarity 0.723 NPC268841
Intermediate Similarity 0.7211 NPC68865
Intermediate Similarity 0.7208 NPC300443
Intermediate Similarity 0.7197 NPC324850
Intermediate Similarity 0.7195 NPC318930
Intermediate Similarity 0.7195 NPC326407
Intermediate Similarity 0.7195 NPC317362
Intermediate Similarity 0.7195 NPC317725
Intermediate Similarity 0.7192 NPC141050
Intermediate Similarity 0.7188 NPC63931
Intermediate Similarity 0.7183 NPC136453
Intermediate Similarity 0.7181 NPC469426
Intermediate Similarity 0.7181 NPC469427
Intermediate Similarity 0.7172 NPC246079
Intermediate Similarity 0.7171 NPC135121
Intermediate Similarity 0.7163 NPC22746
Intermediate Similarity 0.7161 NPC56685
Intermediate Similarity 0.716 NPC469904
Intermediate Similarity 0.7152 NPC469900
Intermediate Similarity 0.7122 NPC45777
Intermediate Similarity 0.7122 NPC477061
Intermediate Similarity 0.7115 NPC473002
Intermediate Similarity 0.7107 NPC473003
Intermediate Similarity 0.7107 NPC469901
Intermediate Similarity 0.7103 NPC157311
Intermediate Similarity 0.7099 NPC328649
Intermediate Similarity 0.7099 NPC45033
Intermediate Similarity 0.7092 NPC35996
Intermediate Similarity 0.7091 NPC26108
Intermediate Similarity 0.7067 NPC476989
Intermediate Similarity 0.7059 NPC311658
Intermediate Similarity 0.7055 NPC8761
Intermediate Similarity 0.7055 NPC44805
Intermediate Similarity 0.7055 NPC246913
Intermediate Similarity 0.7047 NPC89489
Intermediate Similarity 0.7039 NPC201244
Intermediate Similarity 0.7039 NPC477217
Intermediate Similarity 0.7034 NPC69496
Intermediate Similarity 0.7032 NPC7817
Intermediate Similarity 0.7032 NPC475168
Intermediate Similarity 0.7032 NPC473491
Intermediate Similarity 0.7031 NPC12730
Intermediate Similarity 0.703 NPC137627
Intermediate Similarity 0.7027 NPC293377
Intermediate Similarity 0.7027 NPC476102
Intermediate Similarity 0.7027 NPC474855
Intermediate Similarity 0.7027 NPC49577
Intermediate Similarity 0.7027 NPC9687
Intermediate Similarity 0.7027 NPC76785
Intermediate Similarity 0.7027 NPC260045
Intermediate Similarity 0.7027 NPC474787
Intermediate Similarity 0.7027 NPC475598
Intermediate Similarity 0.7027 NPC475318
Intermediate Similarity 0.7027 NPC90194
Intermediate Similarity 0.7027 NPC79465
Intermediate Similarity 0.7027 NPC151706
Intermediate Similarity 0.7027 NPC474811
Intermediate Similarity 0.7027 NPC273907
Intermediate Similarity 0.7027 NPC118099
Intermediate Similarity 0.7019 NPC471052
Intermediate Similarity 0.7019 NPC471053
Intermediate Similarity 0.7019 NPC471051
Intermediate Similarity 0.7012 NPC40234
Intermediate Similarity 0.7008 NPC475439
Intermediate Similarity 0.7008 NPC473501
Intermediate Similarity 0.7 NPC469243
Intermediate Similarity 0.7 NPC475544
Remote Similarity 0.6993 NPC474847
Remote Similarity 0.6988 NPC471165
Remote Similarity 0.6978 NPC237420
Remote Similarity 0.697 NPC327481
Remote Similarity 0.6951 NPC473000
Remote Similarity 0.6943 NPC473341
Remote Similarity 0.6937 NPC24617
Remote Similarity 0.6929 NPC25565
Remote Similarity 0.6908 NPC468984
Remote Similarity 0.6901 NPC291027
Remote Similarity 0.6901 NPC84281
Remote Similarity 0.6901 NPC213126
Remote Similarity 0.6901 NPC169485
Remote Similarity 0.6901 NPC317474
Remote Similarity 0.6899 NPC470902
Remote Similarity 0.6894 NPC114806
Remote Similarity 0.6894 NPC471527
Remote Similarity 0.6892 NPC245836
Remote Similarity 0.6892 NPC233910
Remote Similarity 0.689 NPC141957
Remote Similarity 0.6886 NPC476227
Remote Similarity 0.6884 NPC473573
Remote Similarity 0.6883 NPC314114
Remote Similarity 0.6879 NPC190663
Remote Similarity 0.6871 NPC189116
Remote Similarity 0.6871 NPC223207
Remote Similarity 0.687 NPC164859
Remote Similarity 0.6867 NPC89831

Drug Structure

External Identifiers

TTD   DIB011426
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  900.57
ALogP  0.0829
MLogP  5.53
XLogP  11.126
HDA  14
HBD  5
Rotatable Bonds  39
TPSA  208.28
RO5 Violation  3