Drug Information

Drug ID:  NPD7305
Drug Name:  BC-7013
Molecular Formula:  C29H40O5S
Canonical SMILES:  C=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(c2)CO)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)CC3
Standard InCHI:  InChI=1S/C29H40O5S/c1-6-27(4)15-23(34-24(32)17-35-21-9-7-8-20(14-21)16-30)28(5)18(2)10-12-29(19(3)26(27)33)13-11-22(31)25(28)29/h6-9,14,18-19,23,25-26,30,33H,1,10-13,15-17H2,2-5H3/t18-,19+,23-,25+,26+,27-,28+,29+/m1/s1
Standard InCHIKey:  KELRBTWVTDHIHS-KGTFJIFRSA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7305

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 0.7535 NPC115797
Intermediate Similarity 0.7535 NPC51448
Intermediate Similarity 0.7481 NPC9274
Intermediate Similarity 0.7466 NPC126516
Intermediate Similarity 0.7466 NPC329913
Intermediate Similarity 0.7426 NPC105141
Intermediate Similarity 0.7426 NPC242764
Intermediate Similarity 0.7376 NPC12881
Intermediate Similarity 0.7376 NPC140118
Intermediate Similarity 0.7357 NPC369
Intermediate Similarity 0.7357 NPC293831
Intermediate Similarity 0.7347 NPC203486
Intermediate Similarity 0.7343 NPC169913
Intermediate Similarity 0.7338 NPC234337
Intermediate Similarity 0.7338 NPC133389
Intermediate Similarity 0.7338 NPC183339
Intermediate Similarity 0.7333 NPC79921
Intermediate Similarity 0.7313 NPC471188
Intermediate Similarity 0.731 NPC472388
Intermediate Similarity 0.7305 NPC273336
Intermediate Similarity 0.7305 NPC182333
Intermediate Similarity 0.7299 NPC212891
Intermediate Similarity 0.7273 NPC275576
Intermediate Similarity 0.7254 NPC77691
Intermediate Similarity 0.7246 NPC45794
Intermediate Similarity 0.7241 NPC225103
Intermediate Similarity 0.7222 NPC253681
Intermediate Similarity 0.7222 NPC477365
Intermediate Similarity 0.72 NPC243893
Intermediate Similarity 0.72 NPC262324
Intermediate Similarity 0.7194 NPC254233
Intermediate Similarity 0.7192 NPC473443
Intermediate Similarity 0.7181 NPC471864
Intermediate Similarity 0.7181 NPC477896
Intermediate Similarity 0.7181 NPC232888
Intermediate Similarity 0.7181 NPC477893
Intermediate Similarity 0.7181 NPC477367
Intermediate Similarity 0.7172 NPC477370
Intermediate Similarity 0.7171 NPC471862
Intermediate Similarity 0.7153 NPC470816
Intermediate Similarity 0.7153 NPC477366
Intermediate Similarity 0.7153 NPC100402
Intermediate Similarity 0.7153 NPC9180
Intermediate Similarity 0.7143 NPC472708
Intermediate Similarity 0.7133 NPC85511
Intermediate Similarity 0.7133 NPC472372
Intermediate Similarity 0.7133 NPC472374
Intermediate Similarity 0.7114 NPC48929
Intermediate Similarity 0.7114 NPC477368
Intermediate Similarity 0.7111 NPC95126
Intermediate Similarity 0.7111 NPC475002
Intermediate Similarity 0.7105 NPC473440
Intermediate Similarity 0.7103 NPC5486
Intermediate Similarity 0.7103 NPC269598
Intermediate Similarity 0.7103 NPC473423
Intermediate Similarity 0.7095 NPC80599
Intermediate Similarity 0.7092 NPC470585
Intermediate Similarity 0.7078 NPC95449
Intermediate Similarity 0.7075 NPC272946
Intermediate Similarity 0.7068 NPC244933
Intermediate Similarity 0.7068 NPC85560
Intermediate Similarity 0.7047 NPC477364
Intermediate Similarity 0.7034 NPC477363
Intermediate Similarity 0.7029 NPC221275
Intermediate Similarity 0.7027 NPC72915
Intermediate Similarity 0.7021 NPC202015
Intermediate Similarity 0.7014 NPC469742
Intermediate Similarity 0.7014 NPC477362
Intermediate Similarity 0.7014 NPC307139
Intermediate Similarity 0.7013 NPC471856
Intermediate Similarity 0.7007 NPC37968
Intermediate Similarity 0.7 NPC477359
Remote Similarity 0.6993 NPC269923
Remote Similarity 0.6993 NPC167323
Remote Similarity 0.6992 NPC321670
Remote Similarity 0.6986 NPC477357
Remote Similarity 0.6981 NPC197037
Remote Similarity 0.698 NPC209851
Remote Similarity 0.698 NPC472394
Remote Similarity 0.698 NPC471880
Remote Similarity 0.6968 NPC477894
Remote Similarity 0.6959 NPC82712
Remote Similarity 0.6957 NPC21410
Remote Similarity 0.6957 NPC473670
Remote Similarity 0.6954 NPC194970
Remote Similarity 0.6948 NPC242355
Remote Similarity 0.6944 NPC108286
Remote Similarity 0.694 NPC94751
Remote Similarity 0.694 NPC142326
Remote Similarity 0.6939 NPC30491
Remote Similarity 0.6939 NPC268607
Remote Similarity 0.6939 NPC262936
Remote Similarity 0.6933 NPC472656
Remote Similarity 0.6928 NPC477592
Remote Similarity 0.6923 NPC472981
Remote Similarity 0.6918 NPC125033
Remote Similarity 0.6918 NPC137416
Remote Similarity 0.6918 NPC478107
Remote Similarity 0.6918 NPC470649
Remote Similarity 0.6918 NPC91730
Remote Similarity 0.6913 NPC470278
Remote Similarity 0.6903 NPC3218
Remote Similarity 0.6903 NPC140021
Remote Similarity 0.6903 NPC475135
Remote Similarity 0.6897 NPC328107
Remote Similarity 0.6897 NPC138798
Remote Similarity 0.6897 NPC472704
Remote Similarity 0.6894 NPC11588
Remote Similarity 0.6894 NPC134685
Remote Similarity 0.6894 NPC229545
Remote Similarity 0.6894 NPC248265
Remote Similarity 0.6889 NPC21929
Remote Similarity 0.6887 NPC310662
Remote Similarity 0.6887 NPC471911
Remote Similarity 0.6887 NPC4242
Remote Similarity 0.6884 NPC287055
Remote Similarity 0.6884 NPC306977
Remote Similarity 0.6884 NPC206414
Remote Similarity 0.6884 NPC242957
Remote Similarity 0.6884 NPC469547
Remote Similarity 0.6883 NPC248287
Remote Similarity 0.6883 NPC234548
Remote Similarity 0.6879 NPC325295
Remote Similarity 0.6879 NPC301946
Remote Similarity 0.6879 NPC152812
Remote Similarity 0.6879 NPC277053
Remote Similarity 0.6879 NPC76308
Remote Similarity 0.6871 NPC473220
Remote Similarity 0.6871 NPC472706
Remote Similarity 0.6871 NPC470753
Remote Similarity 0.6867 NPC233692
Remote Similarity 0.6866 NPC471186
Remote Similarity 0.6857 NPC210531
Remote Similarity 0.6855 NPC472936
Remote Similarity 0.6855 NPC472937
Remote Similarity 0.6855 NPC472938
Remote Similarity 0.6853 NPC473243
Remote Similarity 0.6852 NPC155329
Remote Similarity 0.6852 NPC469456
Remote Similarity 0.6852 NPC259144
Remote Similarity 0.6852 NPC114357
Remote Similarity 0.6849 NPC295664
Remote Similarity 0.6846 NPC475138
Remote Similarity 0.6846 NPC42234
Remote Similarity 0.6846 NPC262819
Remote Similarity 0.6846 NPC471832
Remote Similarity 0.6846 NPC49272
Remote Similarity 0.6842 NPC472247
Remote Similarity 0.6842 NPC23894
Remote Similarity 0.6838 NPC469511
Remote Similarity 0.6828 NPC472703
Remote Similarity 0.6824 NPC195224
Remote Similarity 0.6821 NPC159811
Remote Similarity 0.6821 NPC15850
Remote Similarity 0.6818 NPC264728
Remote Similarity 0.6818 NPC473301
Remote Similarity 0.6818 NPC469481
Remote Similarity 0.6818 NPC9905
Remote Similarity 0.6815 NPC471912
Remote Similarity 0.6815 NPC80895
Remote Similarity 0.6815 NPC38696
Remote Similarity 0.6809 NPC470820
Remote Similarity 0.6806 NPC164852
Remote Similarity 0.6806 NPC50872
Remote Similarity 0.6803 NPC470765
Remote Similarity 0.6803 NPC79608
Remote Similarity 0.6803 NPC470818
Remote Similarity 0.6803 NPC476599
Remote Similarity 0.6797 NPC477358
Remote Similarity 0.6797 NPC279463
Remote Similarity 0.6797 NPC472804
Remote Similarity 0.6797 NPC477596
Remote Similarity 0.6795 NPC192658
Remote Similarity 0.6795 NPC183540
Remote Similarity 0.6795 NPC63737
Remote Similarity 0.6795 NPC34012
Remote Similarity 0.6795 NPC182869
Remote Similarity 0.6792 NPC132652
Remote Similarity 0.6792 NPC217918
Remote Similarity 0.6792 NPC205389
Remote Similarity 0.679 NPC219419
Remote Similarity 0.679 NPC261659
Remote Similarity 0.6783 NPC473974
Remote Similarity 0.6783 NPC79933
Remote Similarity 0.6783 NPC258366
Remote Similarity 0.6783 NPC31296
Remote Similarity 0.6783 NPC204784
Remote Similarity 0.6781 NPC472373
Remote Similarity 0.6781 NPC8990
Remote Similarity 0.6776 NPC475627
Remote Similarity 0.6776 NPC18982
Remote Similarity 0.6776 NPC475457
Remote Similarity 0.6776 NPC311492
Remote Similarity 0.6776 NPC475346
Remote Similarity 0.6776 NPC28836
Remote Similarity 0.6774 NPC100913
Remote Similarity 0.6774 NPC477593
Remote Similarity 0.6774 NPC275592
Remote Similarity 0.6774 NPC90614
Remote Similarity 0.6774 NPC475400

Drug Structure

External Identifiers

TTD   DIB002429
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  500.26
ALogP  0.5059
MLogP  3.99
XLogP  5.082
HDA  5
HBD  2
Rotatable Bonds  13
TPSA  109.13
RO5 Violation  1