Drug Information

Drug ID:  NPD40
Drug Name:  Toreforant Tartrate
Molecular Formula:  2C23H32N6.C4H6O6
Canonical SMILES:  OC(C(C(=O)O)O)C(=O)O.CN1CCC(CC1)CCCN=c1[nH]cc(c(n1)C)c1nc2c([nH]1)c(C)cc(c2)C.CN1CCC(CC1)CCCN=c1[nH]cc(c(n1)C)c1nc2c([nH]1)c(C)cc(c2)C
Standard InCHI:  InChI=1S/2C23H32N6.C4H6O6/c2*1-15-12-16(2)21-20(13-15)27-22(28-21)19-14-25-23(26-17(19)3)24-9-5-6-18-7-10-29(4)11-8-18;5-1(3(7)8)2(6)4(9)10/h2*12-14,18H,5-11H2,1-4H3,(H,27,28)(H,24,25,26);1-2,5-6H,(H,7,8)(H,9,10)
Standard InCHIKey:  FWIDBLDKHORZBP-UHFFFAOYSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD40

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 0.8155 NPC300238
Intermediate Similarity 0.811 NPC114209
Intermediate Similarity 0.7826 NPC216159
Intermediate Similarity 0.7771 NPC204141
Intermediate Similarity 0.7746 NPC470203
Intermediate Similarity 0.7688 NPC470204
Intermediate Similarity 0.7688 NPC122141
Intermediate Similarity 0.7598 NPC317054
Intermediate Similarity 0.7561 NPC125746
Intermediate Similarity 0.7558 NPC476219
Intermediate Similarity 0.7457 NPC476297
Intermediate Similarity 0.7429 NPC475990
Intermediate Similarity 0.7384 NPC33421
Intermediate Similarity 0.7345 NPC225018
Intermediate Similarity 0.7333 NPC198988
Intermediate Similarity 0.733 NPC318065
Intermediate Similarity 0.733 NPC206819
Intermediate Similarity 0.733 NPC56765
Intermediate Similarity 0.7321 NPC115611
Intermediate Similarity 0.731 NPC143872
Intermediate Similarity 0.7303 NPC90723
Intermediate Similarity 0.7289 NPC325252
Intermediate Similarity 0.7282 NPC469308
Intermediate Similarity 0.7267 NPC21605
Intermediate Similarity 0.7262 NPC88097
Intermediate Similarity 0.7235 NPC42483
Intermediate Similarity 0.7232 NPC474880
Intermediate Similarity 0.7232 NPC221786
Intermediate Similarity 0.7225 NPC321911
Intermediate Similarity 0.7219 NPC59084
Intermediate Similarity 0.7207 NPC247987
Intermediate Similarity 0.7204 NPC307191
Intermediate Similarity 0.72 NPC325903
Intermediate Similarity 0.7181 NPC476341
Intermediate Similarity 0.7176 NPC473868
Intermediate Similarity 0.7176 NPC63157
Intermediate Similarity 0.7168 NPC201380
Intermediate Similarity 0.7168 NPC469811
Intermediate Similarity 0.7168 NPC179787
Intermediate Similarity 0.7166 NPC471609
Intermediate Similarity 0.7118 NPC2949
Intermediate Similarity 0.711 NPC63545
Intermediate Similarity 0.7095 NPC229173
Intermediate Similarity 0.7095 NPC44773
Intermediate Similarity 0.7095 NPC215584
Intermediate Similarity 0.7091 NPC22079
Intermediate Similarity 0.7049 NPC194411
Intermediate Similarity 0.7035 NPC20144
Intermediate Similarity 0.7018 NPC469779
Intermediate Similarity 0.7018 NPC469768
Intermediate Similarity 0.7018 NPC469784
Intermediate Similarity 0.7018 NPC469780
Intermediate Similarity 0.7018 NPC469783
Intermediate Similarity 0.7018 NPC284635
Intermediate Similarity 0.7018 NPC469767
Intermediate Similarity 0.7018 NPC469761
Intermediate Similarity 0.7006 NPC232798
Remote Similarity 0.6989 NPC280852
Remote Similarity 0.6983 NPC286427
Remote Similarity 0.6982 NPC218268
Remote Similarity 0.6977 NPC469766
Remote Similarity 0.6968 NPC16659
Remote Similarity 0.6959 NPC73767
Remote Similarity 0.6954 NPC470440
Remote Similarity 0.6946 NPC179365
Remote Similarity 0.6946 NPC475450
Remote Similarity 0.6944 NPC41257
Remote Similarity 0.6935 NPC37423
Remote Similarity 0.6935 NPC275305
Remote Similarity 0.6932 NPC282531
Remote Similarity 0.6927 NPC184476
Remote Similarity 0.6923 NPC317105
Remote Similarity 0.6915 NPC265710
Remote Similarity 0.6897 NPC71238
Remote Similarity 0.6897 NPC116555
Remote Similarity 0.6889 NPC236711
Remote Similarity 0.6886 NPC475428
Remote Similarity 0.6878 NPC54981
Remote Similarity 0.6875 NPC477134
Remote Similarity 0.6872 NPC38736
Remote Similarity 0.6872 NPC120070
Remote Similarity 0.6865 NPC474897
Remote Similarity 0.6862 NPC240088
Remote Similarity 0.6862 NPC68354
Remote Similarity 0.6862 NPC473380
Remote Similarity 0.686 NPC110126
Remote Similarity 0.6859 NPC108011
Remote Similarity 0.6854 NPC469975
Remote Similarity 0.6854 NPC470233
Remote Similarity 0.6848 NPC49217
Remote Similarity 0.6842 NPC84911
Remote Similarity 0.6836 NPC124005
Remote Similarity 0.6831 NPC271797
Remote Similarity 0.6831 NPC21174
Remote Similarity 0.6831 NPC472587
Remote Similarity 0.6826 NPC473587
Remote Similarity 0.6825 NPC176199
Remote Similarity 0.6825 NPC215795
Remote Similarity 0.6818 NPC129042
Remote Similarity 0.6809 NPC474958
Remote Similarity 0.6805 NPC473930
Remote Similarity 0.6798 NPC53947
Remote Similarity 0.6793 NPC280864
Remote Similarity 0.6793 NPC17751
Remote Similarity 0.6784 NPC261195
Remote Similarity 0.6784 NPC96102
Remote Similarity 0.6784 NPC29886
Remote Similarity 0.678 NPC470111
Remote Similarity 0.6774 NPC280548
Remote Similarity 0.6771 NPC21429
Remote Similarity 0.6766 NPC473762
Remote Similarity 0.6763 NPC471603
Remote Similarity 0.6763 NPC312092
Remote Similarity 0.6744 NPC314102
Remote Similarity 0.6744 NPC251722
Remote Similarity 0.6744 NPC105127
Remote Similarity 0.6742 NPC187951
Remote Similarity 0.674 NPC51054
Remote Similarity 0.6739 NPC478182
Remote Similarity 0.6738 NPC82331
Remote Similarity 0.6727 NPC122718
Remote Similarity 0.6714 NPC267811
Remote Similarity 0.6707 NPC41174
Remote Similarity 0.6704 NPC24678
Remote Similarity 0.6704 NPC105818
Remote Similarity 0.6687 NPC215519
Remote Similarity 0.6685 NPC16667
Remote Similarity 0.6667 NPC67056
Remote Similarity 0.6667 NPC187145
Remote Similarity 0.6667 NPC314372
Remote Similarity 0.6649 NPC271734
Remote Similarity 0.6649 NPC478184
Remote Similarity 0.6648 NPC37548
Remote Similarity 0.6648 NPC190296
Remote Similarity 0.6647 NPC82295
Remote Similarity 0.6647 NPC101165
Remote Similarity 0.6647 NPC250361
Remote Similarity 0.6631 NPC317430
Remote Similarity 0.663 NPC25008
Remote Similarity 0.663 NPC469765
Remote Similarity 0.663 NPC469760
Remote Similarity 0.663 NPC259644
Remote Similarity 0.663 NPC73952
Remote Similarity 0.663 NPC469786
Remote Similarity 0.663 NPC469763
Remote Similarity 0.6629 NPC478186
Remote Similarity 0.6629 NPC279081
Remote Similarity 0.6629 NPC288838
Remote Similarity 0.6617 NPC265576
Remote Similarity 0.6615 NPC141612
Remote Similarity 0.6615 NPC135601
Remote Similarity 0.6615 NPC17273
Remote Similarity 0.6614 NPC472123
Remote Similarity 0.6613 NPC2165
Remote Similarity 0.6613 NPC195507
Remote Similarity 0.6613 NPC274229
Remote Similarity 0.6612 NPC216643
Remote Similarity 0.6611 NPC40070
Remote Similarity 0.661 NPC242556
Remote Similarity 0.6609 NPC169433
Remote Similarity 0.6598 NPC472294
Remote Similarity 0.6593 NPC212376
Remote Similarity 0.6593 NPC211572
Remote Similarity 0.6593 NPC80597
Remote Similarity 0.6593 NPC70922
Remote Similarity 0.6593 NPC75540
Remote Similarity 0.6579 NPC471579
Remote Similarity 0.6579 NPC329688
Remote Similarity 0.6579 NPC189812
Remote Similarity 0.6578 NPC49954
Remote Similarity 0.6578 NPC474561
Remote Similarity 0.6576 NPC293487
Remote Similarity 0.6576 NPC6436
Remote Similarity 0.6571 NPC104483
Remote Similarity 0.6561 NPC6982
Remote Similarity 0.6559 NPC194640
Remote Similarity 0.6556 NPC2272
Remote Similarity 0.6546 NPC19679
Remote Similarity 0.6541 NPC473320
Remote Similarity 0.6538 NPC200214
Remote Similarity 0.6534 NPC230002
Remote Similarity 0.653 NPC69843
Remote Similarity 0.6526 NPC161861
Remote Similarity 0.6524 NPC470508
Remote Similarity 0.6515 NPC231536
Remote Similarity 0.6515 NPC95783
Remote Similarity 0.6508 NPC97343
Remote Similarity 0.6503 NPC207726
Remote Similarity 0.6503 NPC81561
Remote Similarity 0.6503 NPC470507
Remote Similarity 0.65 NPC471957
Remote Similarity 0.6497 NPC88121
Remote Similarity 0.6493 NPC282247
Remote Similarity 0.6492 NPC280297
Remote Similarity 0.6489 NPC478183
Remote Similarity 0.6489 NPC160105
Remote Similarity 0.6486 NPC158055
Remote Similarity 0.648 NPC159856
Remote Similarity 0.6474 NPC105758
Remote Similarity 0.6474 NPC476686

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  392.27
ALogP  -1.0737
MLogP  3.33
XLogP  3.251
HDA  6
HBD  2
Rotatable Bonds  9
TPSA  68.67
RO5 Violation  0