Drug Information

Drug ID:  NPD6413
Drug Name:  Romidepsin
Molecular Formula:  C25H39N3O6S2
Canonical SMILES:  SCC/C=C/[C@@H]1CC(=O)C[C@H](C(C)C)C(=N[C@H](CS)C(=N/C(=CC)/C(=N[C@H](C(=O)O1)C(C)C)O)O)O
Standard InCHI:  InChI=1S/C25H39N3O6S2/c1-6-19-23(31)28-21(15(4)5)25(33)34-17(9-7-8-10-35)11-16(29)12-18(14(2)3)22(30)27-20(13-36)24(32)26-19/h6-7,9,14-15,17-18,20-21,35-36H,8,10-13H2,1-5H3,(H,26,32)(H,27,30)(H,28,31)/b9-7+,19-6-/t17-,18-,20-,21+/m1/s1
Standard InCHIKey:  UPCFDQLGZODPFB-BXJZLCHMSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD6413

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 0.7699 NPC329305
Intermediate Similarity 0.7083 NPC471645
Remote Similarity 0.6967 NPC201968
Remote Similarity 0.6953 NPC329919
Remote Similarity 0.6953 NPC477793
Remote Similarity 0.6923 NPC474312
Remote Similarity 0.6838 NPC472615
Remote Similarity 0.6803 NPC50694
Remote Similarity 0.6752 NPC472616
Remote Similarity 0.675 NPC127578
Remote Similarity 0.6606 NPC472614
Remote Similarity 0.6522 NPC4834
Remote Similarity 0.6496 NPC474873
Remote Similarity 0.6471 NPC205176
Remote Similarity 0.6441 NPC469598
Remote Similarity 0.6435 NPC175614
Remote Similarity 0.6429 NPC316325
Remote Similarity 0.6417 NPC271269
Remote Similarity 0.6417 NPC135216
Remote Similarity 0.6417 NPC101106
Remote Similarity 0.6393 NPC474891
Remote Similarity 0.6379 NPC476344
Remote Similarity 0.6378 NPC9714
Remote Similarity 0.6371 NPC295444
Remote Similarity 0.6371 NPC273215
Remote Similarity 0.6371 NPC268327
Remote Similarity 0.6364 NPC204556
Remote Similarity 0.6364 NPC251330
Remote Similarity 0.6356 NPC313234
Remote Similarity 0.6333 NPC74035
Remote Similarity 0.6333 NPC14537
Remote Similarity 0.6316 NPC472613
Remote Similarity 0.6311 NPC476034
Remote Similarity 0.6311 NPC474969
Remote Similarity 0.6311 NPC287572
Remote Similarity 0.6311 NPC471636
Remote Similarity 0.6311 NPC475150
Remote Similarity 0.6308 NPC80150
Remote Similarity 0.6299 NPC147707
Remote Similarity 0.6281 NPC473252
Remote Similarity 0.6273 NPC261380
Remote Similarity 0.6268 NPC160222
Remote Similarity 0.6268 NPC193753
Remote Similarity 0.626 NPC133729
Remote Similarity 0.624 NPC279383
Remote Similarity 0.624 NPC469865
Remote Similarity 0.6238 NPC280065
Remote Similarity 0.6238 NPC45060
Remote Similarity 0.623 NPC250187
Remote Similarity 0.6228 NPC319473
Remote Similarity 0.6214 NPC43219
Remote Similarity 0.6212 NPC160493
Remote Similarity 0.621 NPC113012
Remote Similarity 0.621 NPC122926
Remote Similarity 0.6207 NPC150041
Remote Similarity 0.6204 NPC47031
Remote Similarity 0.619 NPC5485
Remote Similarity 0.619 NPC475988
Remote Similarity 0.6186 NPC132931
Remote Similarity 0.6186 NPC234542
Remote Similarity 0.6172 NPC476190
Remote Similarity 0.6172 NPC27413
Remote Similarity 0.6172 NPC271621
Remote Similarity 0.6172 NPC59751
Remote Similarity 0.6168 NPC201225
Remote Similarity 0.616 NPC29501
Remote Similarity 0.6154 NPC123141
Remote Similarity 0.6154 NPC473808
Remote Similarity 0.6154 NPC86064
Remote Similarity 0.6148 NPC154601
Remote Similarity 0.6147 NPC7414
Remote Similarity 0.6147 NPC85772
Remote Similarity 0.614 NPC145666
Remote Similarity 0.6139 NPC249713
Remote Similarity 0.6134 NPC473224
Remote Similarity 0.6129 NPC24389
Remote Similarity 0.6126 NPC125290
Remote Similarity 0.6124 NPC296361
Remote Similarity 0.6116 NPC474563
Remote Similarity 0.6107 NPC315915
Remote Similarity 0.6094 NPC7905
Remote Similarity 0.6094 NPC477554
Remote Similarity 0.6094 NPC315652
Remote Similarity 0.6091 NPC475989
Remote Similarity 0.6087 NPC472264
Remote Similarity 0.6087 NPC300312
Remote Similarity 0.6087 NPC111114
Remote Similarity 0.6087 NPC261607
Remote Similarity 0.6083 NPC175531
Remote Similarity 0.608 NPC476290
Remote Similarity 0.6075 NPC127526
Remote Similarity 0.6075 NPC474833
Remote Similarity 0.6068 NPC54905
Remote Similarity 0.6068 NPC314009
Remote Similarity 0.6068 NPC233273
Remote Similarity 0.6068 NPC189764
Remote Similarity 0.6068 NPC205546
Remote Similarity 0.6068 NPC50902
Remote Similarity 0.6063 NPC273814
Remote Similarity 0.6061 NPC190663
Remote Similarity 0.6055 NPC112868
Remote Similarity 0.6053 NPC39290
Remote Similarity 0.6053 NPC159369
Remote Similarity 0.6048 NPC307903
Remote Similarity 0.6048 NPC140251
Remote Similarity 0.6047 NPC477553
Remote Similarity 0.6038 NPC279537
Remote Similarity 0.6033 NPC325339
Remote Similarity 0.6033 NPC72401
Remote Similarity 0.6033 NPC128501
Remote Similarity 0.6032 NPC476875
Remote Similarity 0.6032 NPC21713
Remote Similarity 0.6032 NPC475608
Remote Similarity 0.6019 NPC89128
Remote Similarity 0.6019 NPC4299
Remote Similarity 0.6016 NPC103391
Remote Similarity 0.6016 NPC476813
Remote Similarity 0.6016 NPC476814
Remote Similarity 0.6016 NPC472536
Remote Similarity 0.6016 NPC475918
Remote Similarity 0.6015 NPC16709
Remote Similarity 0.6 NPC477555
Remote Similarity 0.6 NPC473578
Remote Similarity 0.6 NPC218602
Remote Similarity 0.6 NPC473249
Remote Similarity 0.5985 NPC315188
Remote Similarity 0.5984 NPC469968
Remote Similarity 0.5984 NPC80834
Remote Similarity 0.5984 NPC476269
Remote Similarity 0.5983 NPC65829
Remote Similarity 0.5983 NPC167219
Remote Similarity 0.5982 NPC11804
Remote Similarity 0.5981 NPC476439
Remote Similarity 0.598 NPC474812
Remote Similarity 0.5968 NPC271562
Remote Similarity 0.5966 NPC53844
Remote Similarity 0.5966 NPC167380
Remote Similarity 0.5963 NPC115418
Remote Similarity 0.595 NPC188785
Remote Similarity 0.5946 NPC16488
Remote Similarity 0.594 NPC476183
Remote Similarity 0.5935 NPC119329
Remote Similarity 0.5929 NPC261721
Remote Similarity 0.5929 NPC469483
Remote Similarity 0.5929 NPC477728
Remote Similarity 0.5929 NPC116575
Remote Similarity 0.5929 NPC316426
Remote Similarity 0.5929 NPC315395
Remote Similarity 0.5926 NPC192006
Remote Similarity 0.5923 NPC475642
Remote Similarity 0.5922 NPC478256
Remote Similarity 0.5922 NPC101622
Remote Similarity 0.5922 NPC291196
Remote Similarity 0.5922 NPC103712
Remote Similarity 0.592 NPC171734
Remote Similarity 0.5917 NPC141191
Remote Similarity 0.5909 NPC325031
Remote Similarity 0.5909 NPC470241
Remote Similarity 0.5909 NPC310467
Remote Similarity 0.5906 NPC12270
Remote Similarity 0.5906 NPC170375
Remote Similarity 0.5899 NPC314361
Remote Similarity 0.5897 NPC469692
Remote Similarity 0.5897 NPC469645
Remote Similarity 0.5896 NPC476281
Remote Similarity 0.5896 NPC476184
Remote Similarity 0.5893 NPC227051
Remote Similarity 0.589 NPC469801
Remote Similarity 0.5888 NPC271070
Remote Similarity 0.5887 NPC258130
Remote Similarity 0.5882 NPC121857
Remote Similarity 0.5882 NPC475503
Remote Similarity 0.5882 NPC185553
Remote Similarity 0.5878 NPC470276
Remote Similarity 0.5877 NPC72513
Remote Similarity 0.5877 NPC478144
Remote Similarity 0.5873 NPC298484
Remote Similarity 0.5873 NPC474725
Remote Similarity 0.5865 NPC242692
Remote Similarity 0.5865 NPC469515
Remote Similarity 0.5865 NPC156379
Remote Similarity 0.5865 NPC475383
Remote Similarity 0.5862 NPC473448
Remote Similarity 0.5859 NPC474995
Remote Similarity 0.5856 NPC26624
Remote Similarity 0.5856 NPC89555
Remote Similarity 0.5856 NPC469833
Remote Similarity 0.5856 NPC469838
Remote Similarity 0.5849 NPC288086
Remote Similarity 0.5847 NPC121825
Remote Similarity 0.5847 NPC53685
Remote Similarity 0.5845 NPC230889
Remote Similarity 0.5841 NPC255307
Remote Similarity 0.5841 NPC165162
Remote Similarity 0.5841 NPC474369
Remote Similarity 0.584 NPC475800
Remote Similarity 0.5833 NPC40812
Remote Similarity 0.5833 NPC241050
Remote Similarity 0.5833 NPC475646
Remote Similarity 0.5833 NPC169205

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  541.23
ALogP  1.7919
MLogP  3
XLogP  3.545
HDA  9
HBD  3
Rotatable Bonds  16
TPSA  218.74
RO5 Violation  0