Drug Information

Drug ID:  NPD6095
Drug Name:  romidepsin
Molecular Formula:  C24H36N4O6S2
Canonical SMILES:  C/C=C/1N=C(O)[C@H]2CSSCC/C=C/[C@@H](OC(=O)[C@@H](N=C1O)C(C)C)CC(=N[C@@H](C(=N2)O)C(C)C)O
Standard InCHI:  InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6-/t15-,17-,19-,20+/m1/s1
Standard InCHIKey:  OHRURASPPZQGQM-GCCNXGTGSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD6095

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 0.7037 NPC329305
Remote Similarity 0.6667 NPC474312
Remote Similarity 0.6629 NPC280065
Remote Similarity 0.6629 NPC45060
Remote Similarity 0.6588 NPC273614
Remote Similarity 0.6579 NPC471645
Remote Similarity 0.6517 NPC249713
Remote Similarity 0.6436 NPC320057
Remote Similarity 0.6381 NPC233273
Remote Similarity 0.6381 NPC205546
Remote Similarity 0.6381 NPC189764
Remote Similarity 0.6381 NPC50902
Remote Similarity 0.6348 NPC273814
Remote Similarity 0.6264 NPC478256
Remote Similarity 0.6241 NPC469801
Remote Similarity 0.6239 NPC474873
Remote Similarity 0.6228 NPC127578
Remote Similarity 0.6216 NPC205176
Remote Similarity 0.6216 NPC74035
Remote Similarity 0.6196 NPC315199
Remote Similarity 0.6168 NPC175614
Remote Similarity 0.6161 NPC101106
Remote Similarity 0.6161 NPC135216
Remote Similarity 0.6154 NPC314273
Remote Similarity 0.6154 NPC193280
Remote Similarity 0.6154 NPC472536
Remote Similarity 0.6154 NPC103391
Remote Similarity 0.614 NPC474891
Remote Similarity 0.6121 NPC273215
Remote Similarity 0.6121 NPC295444
Remote Similarity 0.6121 NPC268327
Remote Similarity 0.6095 NPC319473
Remote Similarity 0.6082 NPC474833
Remote Similarity 0.6075 NPC469739
Remote Similarity 0.6055 NPC132931
Remote Similarity 0.6053 NPC287572
Remote Similarity 0.6053 NPC474969
Remote Similarity 0.6053 NPC476034
Remote Similarity 0.6053 NPC471636
Remote Similarity 0.605 NPC201968
Remote Similarity 0.6019 NPC472614
Remote Similarity 0.6018 NPC475918
Remote Similarity 0.5983 NPC279383
Remote Similarity 0.5965 NPC250187
Remote Similarity 0.5957 NPC141325
Remote Similarity 0.5955 NPC471023
Remote Similarity 0.5946 NPC313234
Remote Similarity 0.5932 NPC475988
Remote Similarity 0.5914 NPC476285
Remote Similarity 0.5914 NPC476291
Remote Similarity 0.5914 NPC291196
Remote Similarity 0.5914 NPC103712
Remote Similarity 0.5914 NPC471022
Remote Similarity 0.5909 NPC475758
Remote Similarity 0.5905 NPC39290
Remote Similarity 0.5905 NPC159369
Remote Similarity 0.5897 NPC29501
Remote Similarity 0.5895 NPC314678
Remote Similarity 0.5895 NPC43219
Remote Similarity 0.5895 NPC138435
Remote Similarity 0.5893 NPC72401
Remote Similarity 0.5893 NPC325339
Remote Similarity 0.5882 NPC50694
Remote Similarity 0.5862 NPC298484
Remote Similarity 0.5862 NPC325734
Remote Similarity 0.5859 NPC313911
Remote Similarity 0.5859 NPC314854
Remote Similarity 0.5856 NPC475791
Remote Similarity 0.5856 NPC13175
Remote Similarity 0.5843 NPC55376
Remote Similarity 0.5833 NPC477554
Remote Similarity 0.5833 NPC86064
Remote Similarity 0.5833 NPC288086
Remote Similarity 0.5827 NPC477793
Remote Similarity 0.5827 NPC329919
Remote Similarity 0.5824 NPC477525
Remote Similarity 0.5806 NPC474812
Remote Similarity 0.5795 NPC74617
Remote Similarity 0.5795 NPC150505
Remote Similarity 0.5785 NPC477553
Remote Similarity 0.5784 NPC228638
Remote Similarity 0.5778 NPC77891
Remote Similarity 0.5773 NPC476324
Remote Similarity 0.5773 NPC476130
Remote Similarity 0.5761 NPC129995
Remote Similarity 0.5761 NPC315141
Remote Similarity 0.5752 NPC475149
Remote Similarity 0.5752 NPC471097
Remote Similarity 0.5741 NPC472613
Remote Similarity 0.5738 NPC477555
Remote Similarity 0.573 NPC6795
Remote Similarity 0.5729 NPC476248
Remote Similarity 0.5714 NPC235311
Remote Similarity 0.5714 NPC253468
Remote Similarity 0.568 NPC476183
Remote Similarity 0.5676 NPC4834
Remote Similarity 0.5667 NPC29468
Remote Similarity 0.5664 NPC175531
Remote Similarity 0.5648 NPC472264
Remote Similarity 0.5641 NPC171734
Remote Similarity 0.5635 NPC476184
Remote Similarity 0.5635 NPC476281
Remote Similarity 0.563 NPC476875
Remote Similarity 0.563 NPC170375
Remote Similarity 0.5625 NPC316185
Remote Similarity 0.5625 NPC476241
Remote Similarity 0.5625 NPC476260
Remote Similarity 0.5604 NPC316674
Remote Similarity 0.5603 NPC472615
Remote Similarity 0.5603 NPC201128
Remote Similarity 0.56 NPC127526
Remote Similarity 0.56 NPC245534
Remote Similarity 0.56 NPC55732
Remote Similarity 0.56 NPC315188

Drug Structure

External Identifiers

TTD   DCL000317; DCL000115
DrugBank  
ChEMBL  
IUPHAR/BPS   7006
PharmaGKB  
KEGG Drug  
PubChem CID   5352062
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  540.21
ALogP  2.0861
MLogP  2.78
XLogP  2.745
HDA  10
HBD  4
Rotatable Bonds  11
TPSA  207.26
RO5 Violation  0