Drug Information

Drug ID:  NPD1561
Drug Name:  Raseglurant
Molecular Formula:  C15H13FN2
Canonical SMILES:  Fc1cccc(c1)C#Cc1nc(C)cc(c1N)C
Standard InCHI:  InChI=1S/C15H13FN2/c1-10-8-11(2)18-14(15(10)17)7-6-12-4-3-5-13(16)9-12/h3-5,8-9H,17H2,1-2H3
Standard InCHIKey:  MEDCLNYIYBERKO-UHFFFAOYSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD1561

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 0.8361 NPC148140
Intermediate Similarity 0.8293 NPC81561
Intermediate Similarity 0.8095 NPC215519
Intermediate Similarity 0.808 NPC162689
Intermediate Similarity 0.808 NPC54102
Intermediate Similarity 0.8049 NPC143156
Intermediate Similarity 0.7926 NPC198988
Intermediate Similarity 0.7899 NPC115611
Intermediate Similarity 0.7868 NPC325252
Intermediate Similarity 0.7846 NPC122718
Intermediate Similarity 0.7845 NPC213774
Intermediate Similarity 0.7829 NPC41174
Intermediate Similarity 0.777 NPC284635
Intermediate Similarity 0.7727 NPC476140
Intermediate Similarity 0.7634 NPC46358
Intermediate Similarity 0.763 NPC22079
Intermediate Similarity 0.7594 NPC250361
Intermediate Similarity 0.7571 NPC88097
Intermediate Similarity 0.7569 NPC179787
Intermediate Similarity 0.7569 NPC201380
Intermediate Similarity 0.7556 NPC473587
Intermediate Similarity 0.7517 NPC321911
Intermediate Similarity 0.75 NPC63545
Intermediate Similarity 0.75 NPC475428
Intermediate Similarity 0.75 NPC282398
Intermediate Similarity 0.7481 NPC473762
Intermediate Similarity 0.7465 NPC88121
Intermediate Similarity 0.7448 NPC469811
Intermediate Similarity 0.7445 NPC475450
Intermediate Similarity 0.7445 NPC179365
Intermediate Similarity 0.7431 NPC470440
Intermediate Similarity 0.7397 NPC288445
Intermediate Similarity 0.7394 NPC59084
Intermediate Similarity 0.7394 NPC2949
Intermediate Similarity 0.7385 NPC91958
Intermediate Similarity 0.7379 NPC478186
Intermediate Similarity 0.7357 NPC218268
Intermediate Similarity 0.7343 NPC473868
Intermediate Similarity 0.7343 NPC63157
Intermediate Similarity 0.7339 NPC302790
Intermediate Similarity 0.7329 NPC470111
Intermediate Similarity 0.7315 NPC476219
Intermediate Similarity 0.7315 NPC476297
Intermediate Similarity 0.731 NPC204141
Intermediate Similarity 0.7305 NPC251722
Intermediate Similarity 0.7305 NPC314102
Intermediate Similarity 0.7302 NPC27802
Intermediate Similarity 0.7297 NPC470233
Intermediate Similarity 0.7292 NPC20144
Intermediate Similarity 0.7266 NPC473930
Intermediate Similarity 0.7259 NPC146373
Intermediate Similarity 0.7259 NPC245244
Intermediate Similarity 0.7259 NPC166424
Intermediate Similarity 0.7252 NPC143603
Intermediate Similarity 0.7248 NPC325903
Intermediate Similarity 0.7231 NPC476566
Intermediate Similarity 0.7219 NPC236711
Intermediate Similarity 0.7218 NPC182570
Intermediate Similarity 0.7218 NPC48564
Intermediate Similarity 0.7218 NPC265605
Intermediate Similarity 0.7206 NPC169625
Intermediate Similarity 0.7206 NPC202957
Intermediate Similarity 0.7203 NPC104483
Intermediate Similarity 0.7194 NPC256893
Intermediate Similarity 0.7185 NPC27740
Intermediate Similarity 0.7183 NPC125746
Intermediate Similarity 0.7183 NPC84911
Intermediate Similarity 0.7153 NPC278451
Intermediate Similarity 0.7113 NPC96102
Intermediate Similarity 0.7113 NPC261195
Intermediate Similarity 0.7113 NPC29886
Intermediate Similarity 0.7095 NPC21605
Intermediate Similarity 0.7095 NPC114209
Intermediate Similarity 0.7083 NPC316811
Intermediate Similarity 0.7083 NPC73767
Intermediate Similarity 0.7083 NPC315348
Intermediate Similarity 0.7083 NPC32002
Intermediate Similarity 0.7083 NPC110126
Intermediate Similarity 0.7071 NPC101165
Intermediate Similarity 0.7071 NPC82295
Intermediate Similarity 0.7063 NPC105127
Intermediate Similarity 0.7063 NPC231655
Intermediate Similarity 0.7063 NPC76540
Intermediate Similarity 0.7059 NPC476322
Intermediate Similarity 0.7054 NPC296163
Intermediate Similarity 0.7045 NPC471402
Intermediate Similarity 0.7045 NPC297486
Intermediate Similarity 0.7045 NPC240136
Intermediate Similarity 0.7034 NPC469783
Intermediate Similarity 0.7034 NPC469761
Intermediate Similarity 0.7034 NPC469779
Intermediate Similarity 0.7034 NPC469780
Intermediate Similarity 0.7034 NPC469784
Intermediate Similarity 0.7034 NPC469767
Intermediate Similarity 0.7034 NPC469768
Intermediate Similarity 0.7014 NPC169433
Intermediate Similarity 0.7013 NPC470204
Intermediate Similarity 0.7013 NPC122141
Intermediate Similarity 0.7007 NPC242556
Intermediate Similarity 0.7 NPC33421
Intermediate Similarity 0.7 NPC40070
Remote Similarity 0.6986 NPC469766
Remote Similarity 0.6985 NPC290094
Remote Similarity 0.6978 NPC89490
Remote Similarity 0.6968 NPC225018
Remote Similarity 0.6968 NPC470203
Remote Similarity 0.6968 NPC478185
Remote Similarity 0.6966 NPC312092
Remote Similarity 0.6948 NPC474880
Remote Similarity 0.6948 NPC477591
Remote Similarity 0.6948 NPC221786
Remote Similarity 0.6948 NPC475990
Remote Similarity 0.6944 NPC150259
Remote Similarity 0.6939 NPC190296
Remote Similarity 0.6929 NPC475105
Remote Similarity 0.6929 NPC329896
Remote Similarity 0.6929 NPC475090
Remote Similarity 0.6923 NPC317105
Remote Similarity 0.6923 NPC478184
Remote Similarity 0.6918 NPC238499
Remote Similarity 0.6918 NPC279081
Remote Similarity 0.6903 NPC229173
Remote Similarity 0.6879 NPC274229
Remote Similarity 0.6871 NPC277157
Remote Similarity 0.6867 NPC477134
Remote Similarity 0.6846 NPC86288
Remote Similarity 0.6846 NPC314372
Remote Similarity 0.6842 NPC192209
Remote Similarity 0.6839 NPC293487
Remote Similarity 0.6821 NPC37548
Remote Similarity 0.6821 NPC124005
Remote Similarity 0.6818 NPC476464
Remote Similarity 0.6815 NPC478182
Remote Similarity 0.6815 NPC476118
Remote Similarity 0.6815 NPC21174
Remote Similarity 0.6815 NPC271797
Remote Similarity 0.6813 NPC82331
Remote Similarity 0.6809 NPC476131
Remote Similarity 0.6803 NPC230002
Remote Similarity 0.68 NPC143872
Remote Similarity 0.68 NPC288838
Remote Similarity 0.6794 NPC314141
Remote Similarity 0.6794 NPC235843
Remote Similarity 0.6776 NPC53947
Remote Similarity 0.6776 NPC148592
Remote Similarity 0.6774 NPC299594
Remote Similarity 0.6761 NPC69914
Remote Similarity 0.6759 NPC216159
Remote Similarity 0.6757 NPC60553
Remote Similarity 0.6755 NPC471957
Remote Similarity 0.675 NPC97343
Remote Similarity 0.6733 NPC469525
Remote Similarity 0.6733 NPC159856
Remote Similarity 0.6731 NPC56765
Remote Similarity 0.6728 NPC317054
Remote Similarity 0.672 NPC291610
Remote Similarity 0.6716 NPC313449
Remote Similarity 0.6713 NPC471322
Remote Similarity 0.6711 NPC187951
Remote Similarity 0.6711 NPC2272
Remote Similarity 0.6709 NPC247987
Remote Similarity 0.6689 NPC129042
Remote Similarity 0.6688 NPC81229
Remote Similarity 0.6688 NPC255229
Remote Similarity 0.6688 NPC281094
Remote Similarity 0.6688 NPC215584
Remote Similarity 0.6688 NPC161108
Remote Similarity 0.6688 NPC44773
Remote Similarity 0.6687 NPC151635
Remote Similarity 0.6687 NPC474958
Remote Similarity 0.6687 NPC280852
Remote Similarity 0.6667 NPC252572
Remote Similarity 0.6667 NPC105818
Remote Similarity 0.6667 NPC316910
Remote Similarity 0.6667 NPC329825
Remote Similarity 0.6667 NPC471313
Remote Similarity 0.6667 NPC24678
Remote Similarity 0.6667 NPC471311
Remote Similarity 0.6646 NPC474897
Remote Similarity 0.6646 NPC194881
Remote Similarity 0.6646 NPC91895
Remote Similarity 0.6645 NPC471458
Remote Similarity 0.6645 NPC38736
Remote Similarity 0.6645 NPC470507
Remote Similarity 0.6626 NPC471579
Remote Similarity 0.6625 NPC478183
Remote Similarity 0.6625 NPC56233
Remote Similarity 0.6623 NPC285731
Remote Similarity 0.6623 NPC470823
Remote Similarity 0.6604 NPC271734
Remote Similarity 0.6604 NPC90723
Remote Similarity 0.6603 NPC285469
Remote Similarity 0.6603 NPC184476
Remote Similarity 0.6597 NPC324611
Remote Similarity 0.6587 NPC83987
Remote Similarity 0.6584 NPC317430
Remote Similarity 0.6581 NPC469763
Remote Similarity 0.6581 NPC469786
Remote Similarity 0.6581 NPC73952
Remote Similarity 0.6581 NPC469765

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  240.11
ALogP  1.4017
MLogP  2.78
XLogP  4.161
HDA  2
HBD  1
Rotatable Bonds  4
TPSA  38.91
RO5 Violation  0