Drug Information

Drug ID:  NPD1016
Drug Name:  Epetirimod
Molecular Formula:  C13H15N5
Canonical SMILES:  CC(Cn1cnc2c1c1ncccc1[nH]c2=N)C
Standard InCHI:  InChI=1S/C13H15N5/c1-8(2)6-18-7-16-11-12(18)10-9(17-13(11)14)4-3-5-15-10/h3-5,7-8H,6H2,1-2H3,(H2,14,17)
Standard InCHIKey:  UCPMSMNKGXUFCC-UHFFFAOYSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD1016

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 0.8424 NPC317054
Intermediate Similarity 0.7963 NPC120070
Intermediate Similarity 0.7939 NPC253687
Intermediate Similarity 0.7879 NPC470204
Intermediate Similarity 0.7831 NPC470203
Intermediate Similarity 0.7806 NPC216159
Intermediate Similarity 0.7744 NPC476219
Intermediate Similarity 0.7665 NPC122141
Intermediate Similarity 0.7654 NPC114209
Intermediate Similarity 0.7605 NPC300238
Intermediate Similarity 0.7546 NPC179787
Intermediate Similarity 0.7546 NPC201380
Intermediate Similarity 0.753 NPC476297
Intermediate Similarity 0.7515 NPC225018
Intermediate Similarity 0.75 NPC321911
Intermediate Similarity 0.7485 NPC63545
Intermediate Similarity 0.7439 NPC469811
Intermediate Similarity 0.7403 NPC472289
Intermediate Similarity 0.734 NPC469308
Intermediate Similarity 0.7305 NPC470233
Intermediate Similarity 0.7301 NPC42483
Intermediate Similarity 0.7289 NPC282531
Intermediate Similarity 0.7273 NPC143872
Intermediate Similarity 0.7267 NPC317105
Intermediate Similarity 0.7263 NPC307191
Intermediate Similarity 0.7262 NPC325903
Intermediate Similarity 0.7246 NPC40070
Intermediate Similarity 0.7239 NPC197068
Intermediate Similarity 0.7235 NPC236711
Intermediate Similarity 0.7232 NPC280852
Intermediate Similarity 0.7229 NPC470111
Intermediate Similarity 0.7212 NPC204141
Intermediate Similarity 0.7202 NPC116555
Intermediate Similarity 0.7182 NPC108011
Intermediate Similarity 0.7181 NPC84268
Intermediate Similarity 0.7117 NPC110126
Intermediate Similarity 0.7097 NPC27740
Intermediate Similarity 0.7079 NPC471579
Intermediate Similarity 0.7073 NPC115611
Intermediate Similarity 0.7069 NPC478184
Intermediate Similarity 0.7062 NPC82331
Intermediate Similarity 0.7051 NPC245244
Intermediate Similarity 0.7051 NPC166424
Intermediate Similarity 0.7051 NPC146373
Intermediate Similarity 0.7013 NPC48564
Intermediate Similarity 0.7013 NPC265605
Intermediate Similarity 0.7013 NPC182570
Intermediate Similarity 0.7012 NPC73767
Intermediate Similarity 0.7 NPC240088
Intermediate Similarity 0.7 NPC267811
Intermediate Similarity 0.7 NPC473380
Intermediate Similarity 0.7 NPC101165
Remote Similarity 0.6994 NPC84911
Remote Similarity 0.6994 NPC105127
Remote Similarity 0.6994 NPC125746
Remote Similarity 0.6994 NPC477591
Remote Similarity 0.6989 NPC49217
Remote Similarity 0.6975 NPC198988
Remote Similarity 0.697 NPC284635
Remote Similarity 0.6961 NPC265710
Remote Similarity 0.6944 NPC474958
Remote Similarity 0.6933 NPC261195
Remote Similarity 0.6933 NPC29886
Remote Similarity 0.6933 NPC96102
Remote Similarity 0.6932 NPC274229
Remote Similarity 0.6923 NPC16659
Remote Similarity 0.6909 NPC88097
Remote Similarity 0.6905 NPC86288
Remote Similarity 0.6897 NPC293487
Remote Similarity 0.6894 NPC471322
Remote Similarity 0.6894 NPC82295
Remote Similarity 0.6893 NPC56233
Remote Similarity 0.6884 NPC471603
Remote Similarity 0.6879 NPC476322
Remote Similarity 0.6875 NPC478182
Remote Similarity 0.6867 NPC469767
Remote Similarity 0.6867 NPC469783
Remote Similarity 0.6867 NPC469768
Remote Similarity 0.6867 NPC469784
Remote Similarity 0.6867 NPC469779
Remote Similarity 0.6867 NPC469780
Remote Similarity 0.6867 NPC469761
Remote Similarity 0.6842 NPC53947
Remote Similarity 0.6831 NPC314281
Remote Similarity 0.6831 NPC40530
Remote Similarity 0.6829 NPC325252
Remote Similarity 0.6826 NPC469766
Remote Similarity 0.6816 NPC97343
Remote Similarity 0.6815 NPC46358
Remote Similarity 0.6809 NPC231536
Remote Similarity 0.6802 NPC469975
Remote Similarity 0.68 NPC56765
Remote Similarity 0.6788 NPC150259
Remote Similarity 0.6786 NPC190296
Remote Similarity 0.6786 NPC20144
Remote Similarity 0.6782 NPC476464
Remote Similarity 0.6778 NPC201634
Remote Similarity 0.6768 NPC296437
Remote Similarity 0.6766 NPC282247
Remote Similarity 0.6766 NPC59084
Remote Similarity 0.6766 NPC279081
Remote Similarity 0.6765 NPC288838
Remote Similarity 0.6757 NPC231655
Remote Similarity 0.6742 NPC280864
Remote Similarity 0.6742 NPC17751
Remote Similarity 0.6728 NPC282398
Remote Similarity 0.6727 NPC470266
Remote Similarity 0.6726 NPC473868
Remote Similarity 0.6726 NPC63157
Remote Similarity 0.6725 NPC21605
Remote Similarity 0.6723 NPC478185
Remote Similarity 0.6722 NPC91895
Remote Similarity 0.6706 NPC314372
Remote Similarity 0.6704 NPC478183
Remote Similarity 0.6699 NPC107160
Remote Similarity 0.6687 NPC314102
Remote Similarity 0.6687 NPC251722
Remote Similarity 0.6685 NPC90723
Remote Similarity 0.6685 NPC247987
Remote Similarity 0.6667 NPC44773
Remote Similarity 0.6667 NPC476521
Remote Similarity 0.6667 NPC229173
Remote Similarity 0.6667 NPC230002
Remote Similarity 0.6667 NPC138842
Remote Similarity 0.6667 NPC215584
Remote Similarity 0.6667 NPC476131
Remote Similarity 0.6648 NPC2165
Remote Similarity 0.6648 NPC195507
Remote Similarity 0.6647 NPC476528
Remote Similarity 0.6647 NPC476433
Remote Similarity 0.663 NPC32534
Remote Similarity 0.6628 NPC471957
Remote Similarity 0.6626 NPC69914
Remote Similarity 0.6613 NPC191415
Remote Similarity 0.6612 NPC297034
Remote Similarity 0.661 NPC206819
Remote Similarity 0.661 NPC221786
Remote Similarity 0.661 NPC475990
Remote Similarity 0.661 NPC318065
Remote Similarity 0.661 NPC474880
Remote Similarity 0.6608 NPC470440
Remote Similarity 0.6608 NPC159856
Remote Similarity 0.6607 NPC476013
Remote Similarity 0.6607 NPC476520
Remote Similarity 0.6607 NPC474986
Remote Similarity 0.6607 NPC476522
Remote Similarity 0.6604 NPC470323
Remote Similarity 0.6584 NPC54981
Remote Similarity 0.6584 NPC75999
Remote Similarity 0.6578 NPC471609
Remote Similarity 0.6573 NPC25899
Remote Similarity 0.6573 NPC267078
Remote Similarity 0.6573 NPC935
Remote Similarity 0.6571 NPC200214
Remote Similarity 0.6568 NPC2949
Remote Similarity 0.6564 NPC265576
Remote Similarity 0.6558 NPC143156
Remote Similarity 0.6557 NPC69843
Remote Similarity 0.6554 NPC216643
Remote Similarity 0.6554 NPC286427
Remote Similarity 0.6552 NPC24678
Remote Similarity 0.6552 NPC105818
Remote Similarity 0.6543 NPC284678
Remote Similarity 0.6542 NPC474357
Remote Similarity 0.6541 NPC329825
Remote Similarity 0.6538 NPC297486
Remote Similarity 0.6538 NPC471402
Remote Similarity 0.6538 NPC240136
Remote Similarity 0.6534 NPC34844
Remote Similarity 0.6528 NPC474180
Remote Similarity 0.6528 NPC188821
Remote Similarity 0.6526 NPC21461
Remote Similarity 0.6524 NPC22079
Remote Similarity 0.6517 NPC41257
Remote Similarity 0.6514 NPC470823
Remote Similarity 0.6509 NPC316811
Remote Similarity 0.6509 NPC32002
Remote Similarity 0.6509 NPC315348
Remote Similarity 0.6505 NPC12649
Remote Similarity 0.6497 NPC91958
Remote Similarity 0.6491 NPC476408
Remote Similarity 0.6489 NPC102755
Remote Similarity 0.6489 NPC48938
Remote Similarity 0.6477 NPC469763
Remote Similarity 0.6477 NPC469765
Remote Similarity 0.6477 NPC73952
Remote Similarity 0.6477 NPC259644
Remote Similarity 0.6477 NPC469760
Remote Similarity 0.6477 NPC25008
Remote Similarity 0.6477 NPC469786
Remote Similarity 0.6477 NPC141926
Remote Similarity 0.6477 NPC232798
Remote Similarity 0.6476 NPC130570
Remote Similarity 0.6467 NPC314557
Remote Similarity 0.6463 NPC475105
Remote Similarity 0.6463 NPC475090
Remote Similarity 0.6463 NPC329896
Remote Similarity 0.6455 NPC467063
Remote Similarity 0.6453 NPC244700
Remote Similarity 0.6452 NPC68938

Drug Structure

External Identifiers

TTD   DIB009838
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  241.13
ALogP  0.1211
MLogP  2.34
XLogP  2.165
HDA  5
HBD  2
Rotatable Bonds  4
TPSA  66.59
RO5 Violation  0