Drug Information

Drug ID:  NPD1994
Drug Name:  Zimeldine
Molecular Formula:  C16H17BrN2
Canonical SMILES:  CN(C/C=C(c1cccnc1)/c1ccc(cc1)Br)C
Standard InCHI:  InChI=1S/C16H17BrN2/c1-19(2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13/h3-10,12H,11H2,1-2H3/b16-9-
Standard InCHIKey:  OYPPVKRFBIWMSX-SXGWCWSVSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD1994

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
High Similarity 0.9542 NPC316811
High Similarity 0.8651 NPC471402
High Similarity 0.8651 NPC297486
High Similarity 0.8651 NPC240136
High Similarity 0.8583 NPC91958
Intermediate Similarity 0.8473 NPC476322
Intermediate Similarity 0.8397 NPC290094
Intermediate Similarity 0.8295 NPC143603
Intermediate Similarity 0.8244 NPC265605
Intermediate Similarity 0.8244 NPC48564
Intermediate Similarity 0.8244 NPC182570
Intermediate Similarity 0.824 NPC27802
Intermediate Similarity 0.8235 NPC69914
Intermediate Similarity 0.8209 NPC202957
Intermediate Similarity 0.8209 NPC169625
Intermediate Similarity 0.8182 NPC329825
Intermediate Similarity 0.8162 NPC476131
Intermediate Similarity 0.8143 NPC314102
Intermediate Similarity 0.8143 NPC251722
Intermediate Similarity 0.8088 NPC89490
Intermediate Similarity 0.8041 NPC141926
Intermediate Similarity 0.8029 NPC475090
Intermediate Similarity 0.8029 NPC475105
Intermediate Similarity 0.8029 NPC329896
Intermediate Similarity 0.8028 NPC315348
Intermediate Similarity 0.8028 NPC32002
Intermediate Similarity 0.8 NPC76540
Intermediate Similarity 0.8 NPC146373
Intermediate Similarity 0.8 NPC245244
Intermediate Similarity 0.8 NPC166424
Intermediate Similarity 0.8 NPC82331
Intermediate Similarity 0.7985 NPC46358
Intermediate Similarity 0.7914 NPC101165
Intermediate Similarity 0.7883 NPC471311
Intermediate Similarity 0.7883 NPC471313
Intermediate Similarity 0.7867 NPC34844
Intermediate Similarity 0.7857 NPC274229
Intermediate Similarity 0.7848 NPC474958
Intermediate Similarity 0.7842 NPC282398
Intermediate Similarity 0.7794 NPC27740
Intermediate Similarity 0.7786 NPC256893
Intermediate Similarity 0.7762 NPC150259
Intermediate Similarity 0.7692 NPC235843
Intermediate Similarity 0.7677 NPC149265
Intermediate Similarity 0.766 NPC471322
Intermediate Similarity 0.7628 NPC2165
Intermediate Similarity 0.7628 NPC17751
Intermediate Similarity 0.761 NPC477611
Intermediate Similarity 0.76 NPC2272
Intermediate Similarity 0.7584 NPC316069
Intermediate Similarity 0.755 NPC40070
Intermediate Similarity 0.7546 NPC307191
Intermediate Similarity 0.7537 NPC81561
Intermediate Similarity 0.7534 NPC73767
Intermediate Similarity 0.752 NPC83987
Intermediate Similarity 0.75 NPC470233
Intermediate Similarity 0.7484 NPC97343
Intermediate Similarity 0.7483 NPC469768
Intermediate Similarity 0.7483 NPC469761
Intermediate Similarity 0.7483 NPC469767
Intermediate Similarity 0.7483 NPC469779
Intermediate Similarity 0.7483 NPC469784
Intermediate Similarity 0.7483 NPC469783
Intermediate Similarity 0.7483 NPC469780
Intermediate Similarity 0.7466 NPC169433
Intermediate Similarity 0.7463 NPC148140
Intermediate Similarity 0.7455 NPC108011
Intermediate Similarity 0.7442 NPC231655
Intermediate Similarity 0.744 NPC231536
Intermediate Similarity 0.7432 NPC469766
Intermediate Similarity 0.7417 NPC477974
Intermediate Similarity 0.7417 NPC470111
Intermediate Similarity 0.7415 NPC110126
Intermediate Similarity 0.7413 NPC324611
Intermediate Similarity 0.7405 NPC280864
Intermediate Similarity 0.7405 NPC195507
Intermediate Similarity 0.7397 NPC65408
Intermediate Similarity 0.7397 NPC471312
Intermediate Similarity 0.7397 NPC84911
Intermediate Similarity 0.7372 NPC6436
Intermediate Similarity 0.7333 NPC476566
Intermediate Similarity 0.7329 NPC29886
Intermediate Similarity 0.7329 NPC261195
Intermediate Similarity 0.7329 NPC96102
Intermediate Similarity 0.7308 NPC129721
Intermediate Similarity 0.7303 NPC201380
Intermediate Similarity 0.7303 NPC179787
Intermediate Similarity 0.7301 NPC121903
Intermediate Similarity 0.7297 NPC104483
Intermediate Similarity 0.7285 NPC86288
Intermediate Similarity 0.7279 NPC105127
Intermediate Similarity 0.7267 NPC20144
Intermediate Similarity 0.7261 NPC56765
Intermediate Similarity 0.7255 NPC321911
Intermediate Similarity 0.7246 NPC215519
Intermediate Similarity 0.7244 NPC476464
Intermediate Similarity 0.7239 NPC280297
Intermediate Similarity 0.7237 NPC63545
Intermediate Similarity 0.7233 NPC247987
Intermediate Similarity 0.7226 NPC162689
Intermediate Similarity 0.7226 NPC54102
Intermediate Similarity 0.7208 NPC53947
Intermediate Similarity 0.719 NPC469811
Intermediate Similarity 0.7172 NPC82295
Intermediate Similarity 0.7171 NPC314372
Intermediate Similarity 0.7163 NPC122718
Intermediate Similarity 0.7152 NPC190296
Intermediate Similarity 0.7152 NPC477977
Intermediate Similarity 0.7143 NPC198988
Intermediate Similarity 0.7143 NPC478183
Intermediate Similarity 0.7134 NPC51054
Intermediate Similarity 0.7133 NPC59084
Intermediate Similarity 0.7133 NPC212125
Intermediate Similarity 0.7133 NPC2949
Intermediate Similarity 0.7133 NPC279081
Intermediate Similarity 0.7125 NPC90723
Intermediate Similarity 0.7125 NPC478182
Intermediate Similarity 0.7124 NPC288838
Intermediate Similarity 0.7115 NPC325903
Intermediate Similarity 0.7108 NPC233050
Intermediate Similarity 0.7108 NPC276540
Intermediate Similarity 0.7105 NPC471323
Intermediate Similarity 0.7097 NPC105818
Intermediate Similarity 0.7097 NPC24678
Intermediate Similarity 0.7086 NPC63157
Intermediate Similarity 0.7086 NPC473868
Intermediate Similarity 0.7086 NPC476454
Intermediate Similarity 0.7063 NPC124542
Intermediate Similarity 0.7063 NPC59779
Intermediate Similarity 0.7063 NPC471177
Intermediate Similarity 0.7059 NPC285731
Intermediate Similarity 0.7044 NPC318065
Intermediate Similarity 0.7044 NPC477591
Intermediate Similarity 0.7044 NPC206819
Intermediate Similarity 0.7024 NPC275292
Intermediate Similarity 0.7024 NPC243381
Intermediate Similarity 0.702 NPC230002
Intermediate Similarity 0.7013 NPC143872
Intermediate Similarity 0.7006 NPC138842
Intermediate Similarity 0.7006 NPC469763
Intermediate Similarity 0.7006 NPC259644
Intermediate Similarity 0.7006 NPC469760
Intermediate Similarity 0.7006 NPC73952
Intermediate Similarity 0.7006 NPC469786
Intermediate Similarity 0.7006 NPC469765
Intermediate Similarity 0.7006 NPC25008
Intermediate Similarity 0.7006 NPC200214
Intermediate Similarity 0.7006 NPC232798
Intermediate Similarity 0.7 NPC215584
Intermediate Similarity 0.7 NPC44773
Remote Similarity 0.6986 NPC315320
Remote Similarity 0.6985 NPC473901
Remote Similarity 0.6981 NPC469897
Remote Similarity 0.6981 NPC286427
Remote Similarity 0.6981 NPC236711
Remote Similarity 0.698 NPC325252
Remote Similarity 0.6975 NPC471178
Remote Similarity 0.6968 NPC471957
Remote Similarity 0.6962 NPC80597
Remote Similarity 0.6962 NPC212376
Remote Similarity 0.6962 NPC211572
Remote Similarity 0.6962 NPC75540
Remote Similarity 0.6962 NPC70922
Remote Similarity 0.6957 NPC470203
Remote Similarity 0.6954 NPC473342
Remote Similarity 0.6954 NPC88097
Remote Similarity 0.6954 NPC304187
Remote Similarity 0.6954 NPC477167
Remote Similarity 0.6954 NPC477166
Remote Similarity 0.6951 NPC116961
Remote Similarity 0.6948 NPC159856
Remote Similarity 0.6937 NPC41257
Remote Similarity 0.6937 NPC293487
Remote Similarity 0.6933 NPC98187
Remote Similarity 0.6918 NPC74357
Remote Similarity 0.691 NPC237414
Remote Similarity 0.6897 NPC306397
Remote Similarity 0.6894 NPC470204
Remote Similarity 0.6884 NPC84268
Remote Similarity 0.6875 NPC216643
Remote Similarity 0.6871 NPC22079
Remote Similarity 0.6871 NPC477975
Remote Similarity 0.6867 NPC288074
Remote Similarity 0.6859 NPC21605
Remote Similarity 0.6852 NPC71079
Remote Similarity 0.6835 NPC470823
Remote Similarity 0.6832 NPC92796
Remote Similarity 0.6832 NPC135141
Remote Similarity 0.6832 NPC80681
Remote Similarity 0.6829 NPC109447
Remote Similarity 0.6828 NPC476140
Remote Similarity 0.6828 NPC135488
Remote Similarity 0.6822 NPC213774
Remote Similarity 0.6818 NPC188821
Remote Similarity 0.6818 NPC474180
Remote Similarity 0.6813 NPC469785
Remote Similarity 0.681 NPC478184
Remote Similarity 0.681 NPC317105
Remote Similarity 0.681 NPC474217
Remote Similarity 0.6807 NPC201634

Drug Structure

External Identifiers

TTD   DIB013604
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  316.06
ALogP  1.3904
MLogP  2.89
XLogP  4.317
HDA  2
HBD  0
Rotatable Bonds  7
TPSA  16.13
RO5 Violation  0