Drug Information

Drug ID:  NPD5315
Drug Name:  LY-243062
Molecular Formula:  C22H32N2S
Canonical SMILES:  CCCN1C[C@H](CSC)C[C@H]2[C@H]1Cc1cn(c3c1c2ccc3)C(C)C
Standard InCHI:  InChI=1S/C22H32N2S/c1-5-9-23-12-16(14-25-4)10-19-18-7-6-8-20-22(18)17(11-21(19)23)13-24(20)15(2)3/h6-8,13,15-16,19,21H,5,9-12,14H2,1-4H3/t16-,19-,21-/m1/s1
Standard InCHIKey:  OMMSKDBHENNRNV-OZOXKJRCSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5315

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 0.8846 NPC56765
High Similarity 0.8718 NPC51054
High Similarity 0.8608 NPC206819
High Similarity 0.8608 NPC318065
Intermediate Similarity 0.8467 NPC314102
Intermediate Similarity 0.8467 NPC251722
Intermediate Similarity 0.8411 NPC169433
Intermediate Similarity 0.8375 NPC41257
Intermediate Similarity 0.8344 NPC33421
Intermediate Similarity 0.8333 NPC90723
Intermediate Similarity 0.8323 NPC44773
Intermediate Similarity 0.8323 NPC215584
Intermediate Similarity 0.8313 NPC286427
Intermediate Similarity 0.8228 NPC40070
Intermediate Similarity 0.8224 NPC150259
Intermediate Similarity 0.8133 NPC194411
Intermediate Similarity 0.8063 NPC470823
Intermediate Similarity 0.8037 NPC6436
Intermediate Similarity 0.8024 NPC91895
Intermediate Similarity 0.7988 NPC37423
Intermediate Similarity 0.7988 NPC275305
Intermediate Similarity 0.7962 NPC20144
Intermediate Similarity 0.7953 NPC215795
Intermediate Similarity 0.7953 NPC176199
Intermediate Similarity 0.795 NPC216713
Intermediate Similarity 0.7949 NPC469768
Intermediate Similarity 0.7949 NPC469779
Intermediate Similarity 0.7949 NPC469784
Intermediate Similarity 0.7949 NPC469780
Intermediate Similarity 0.7949 NPC469783
Intermediate Similarity 0.7949 NPC469761
Intermediate Similarity 0.7949 NPC469767
Intermediate Similarity 0.7898 NPC469766
Intermediate Similarity 0.7895 NPC68354
Intermediate Similarity 0.7885 NPC73767
Intermediate Similarity 0.7875 NPC470111
Intermediate Similarity 0.7862 NPC285731
Intermediate Similarity 0.784 NPC470233
Intermediate Similarity 0.7838 NPC46358
Intermediate Similarity 0.7829 NPC282398
Intermediate Similarity 0.7791 NPC200214
Intermediate Similarity 0.7778 NPC53947
Intermediate Similarity 0.7771 NPC104483
Intermediate Similarity 0.7771 NPC110126
Intermediate Similarity 0.7764 NPC471957
Intermediate Similarity 0.7764 NPC21605
Intermediate Similarity 0.7756 NPC84911
Intermediate Similarity 0.7753 NPC95783
Intermediate Similarity 0.7692 NPC96102
Intermediate Similarity 0.7692 NPC29886
Intermediate Similarity 0.7692 NPC261195
Intermediate Similarity 0.7683 NPC325903
Intermediate Similarity 0.7679 NPC478182
Intermediate Similarity 0.7673 NPC473868
Intermediate Similarity 0.7673 NPC63157
Intermediate Similarity 0.7661 NPC201634
Intermediate Similarity 0.7654 NPC201380
Intermediate Similarity 0.7654 NPC477134
Intermediate Similarity 0.7654 NPC179787
Intermediate Similarity 0.7651 NPC129721
Intermediate Similarity 0.7643 NPC105127
Intermediate Similarity 0.7625 NPC477977
Intermediate Similarity 0.761 NPC59084
Intermediate Similarity 0.7607 NPC321911
Intermediate Similarity 0.7593 NPC63545
Intermediate Similarity 0.7593 NPC288838
Intermediate Similarity 0.7584 NPC48564
Intermediate Similarity 0.7584 NPC182570
Intermediate Similarity 0.7584 NPC265605
Intermediate Similarity 0.7561 NPC105818
Intermediate Similarity 0.7561 NPC24678
Intermediate Similarity 0.755 NPC122718
Intermediate Similarity 0.7547 NPC32002
Intermediate Similarity 0.7547 NPC315348
Intermediate Similarity 0.7547 NPC88097
Intermediate Similarity 0.7547 NPC316811
Intermediate Similarity 0.7546 NPC469811
Intermediate Similarity 0.7545 NPC216643
Intermediate Similarity 0.7531 NPC314372
Intermediate Similarity 0.7531 NPC86288
Intermediate Similarity 0.7529 NPC280852
Intermediate Similarity 0.7516 NPC190296
Intermediate Similarity 0.7516 NPC198988
Intermediate Similarity 0.75 NPC293487
Intermediate Similarity 0.75 NPC91958
Intermediate Similarity 0.75 NPC279081
Intermediate Similarity 0.75 NPC2949
Intermediate Similarity 0.75 NPC477591
Intermediate Similarity 0.75 NPC143603
Intermediate Similarity 0.7486 NPC248454
Intermediate Similarity 0.747 NPC469760
Intermediate Similarity 0.747 NPC259644
Intermediate Similarity 0.747 NPC25008
Intermediate Similarity 0.747 NPC469765
Intermediate Similarity 0.747 NPC469786
Intermediate Similarity 0.747 NPC469763
Intermediate Similarity 0.747 NPC73952
Intermediate Similarity 0.7468 NPC325252
Intermediate Similarity 0.7442 NPC201700
Intermediate Similarity 0.744 NPC167635
Intermediate Similarity 0.744 NPC193740
Intermediate Similarity 0.7438 NPC312092
Intermediate Similarity 0.7436 NPC82295
Intermediate Similarity 0.7434 NPC476322
Intermediate Similarity 0.7432 NPC471402
Intermediate Similarity 0.7432 NPC240136
Intermediate Similarity 0.7432 NPC297486
Intermediate Similarity 0.7432 NPC81561
Intermediate Similarity 0.7425 NPC70922
Intermediate Similarity 0.7425 NPC211572
Intermediate Similarity 0.7425 NPC80597
Intermediate Similarity 0.7425 NPC75540
Intermediate Similarity 0.7425 NPC212376
Intermediate Similarity 0.7417 NPC329825
Intermediate Similarity 0.74 NPC215519
Intermediate Similarity 0.7396 NPC221786
Intermediate Similarity 0.7396 NPC474880
Intermediate Similarity 0.7396 NPC475990
Intermediate Similarity 0.7391 NPC230002
Intermediate Similarity 0.7384 NPC478183
Intermediate Similarity 0.7383 NPC162689
Intermediate Similarity 0.7383 NPC54102
Intermediate Similarity 0.7378 NPC143872
Intermediate Similarity 0.7372 NPC69914
Intermediate Similarity 0.7368 NPC478184
Intermediate Similarity 0.7368 NPC317105
Intermediate Similarity 0.7365 NPC200743
Intermediate Similarity 0.7365 NPC476566
Intermediate Similarity 0.7365 NPC148140
Intermediate Similarity 0.7353 NPC229173
Intermediate Similarity 0.7337 NPC236711
Intermediate Similarity 0.7333 NPC477974
Intermediate Similarity 0.7325 NPC475450
Intermediate Similarity 0.7321 NPC476219
Intermediate Similarity 0.7318 NPC163055
Intermediate Similarity 0.7318 NPC19679
Intermediate Similarity 0.7317 NPC159856
Intermediate Similarity 0.731 NPC470203
Intermediate Similarity 0.731 NPC478185
Intermediate Similarity 0.7308 NPC255909
Intermediate Similarity 0.7308 NPC476131
Intermediate Similarity 0.7303 NPC300688
Intermediate Similarity 0.7294 NPC92796
Intermediate Similarity 0.7294 NPC135141
Intermediate Similarity 0.7288 NPC151939
Intermediate Similarity 0.7283 NPC49954
Intermediate Similarity 0.7283 NPC314058
Intermediate Similarity 0.7283 NPC474561
Intermediate Similarity 0.7283 NPC316018
Intermediate Similarity 0.7283 NPC56233
Intermediate Similarity 0.7283 NPC98187
Intermediate Similarity 0.7283 NPC160105
Intermediate Similarity 0.7278 NPC469785
Intermediate Similarity 0.7278 NPC476464
Intermediate Similarity 0.7273 NPC469938
Intermediate Similarity 0.7262 NPC138842
Intermediate Similarity 0.7261 NPC475428
Intermediate Similarity 0.7261 NPC22079
Intermediate Similarity 0.7255 NPC290094
Intermediate Similarity 0.7251 NPC122141
Intermediate Similarity 0.7251 NPC255229
Intermediate Similarity 0.7251 NPC470204
Intermediate Similarity 0.7251 NPC81229
Intermediate Similarity 0.7246 NPC148592
Intermediate Similarity 0.7241 NPC63751
Intermediate Similarity 0.7235 NPC469762
Intermediate Similarity 0.7232 NPC474958
Intermediate Similarity 0.7226 NPC476140
Intermediate Similarity 0.7225 NPC195507
Intermediate Similarity 0.7225 NPC2165
Intermediate Similarity 0.7219 NPC476297
Intermediate Similarity 0.7219 NPC229332
Intermediate Similarity 0.7219 NPC34844
Intermediate Similarity 0.7215 NPC179365
Intermediate Similarity 0.7213 NPC103119
Intermediate Similarity 0.7212 NPC469525
Intermediate Similarity 0.7209 NPC225018
Intermediate Similarity 0.7208 NPC27740
Intermediate Similarity 0.72 NPC32534
Intermediate Similarity 0.7197 NPC473587
Intermediate Similarity 0.7189 NPC315617
Intermediate Similarity 0.7189 NPC316359
Intermediate Similarity 0.717 NPC473930
Intermediate Similarity 0.7168 NPC311276
Intermediate Similarity 0.7168 NPC472587
Intermediate Similarity 0.7168 NPC194640
Intermediate Similarity 0.716 NPC141926
Intermediate Similarity 0.7159 NPC82331
Intermediate Similarity 0.7143 NPC218268
Intermediate Similarity 0.7134 NPC473762
Intermediate Similarity 0.7119 NPC314603
Intermediate Similarity 0.7115 NPC169625
Intermediate Similarity 0.7115 NPC250361
Intermediate Similarity 0.7115 NPC202957
Intermediate Similarity 0.7111 NPC164228
Intermediate Similarity 0.711 NPC282231
Intermediate Similarity 0.711 NPC194881
Intermediate Similarity 0.7108 NPC204141
Intermediate Similarity 0.7108 NPC470440
Intermediate Similarity 0.7107 NPC256893

Drug Structure

External Identifiers

TTD   DIB007525
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  356.23
ALogP  0.0318
MLogP  3.55
XLogP  5.417
HDA  2
HBD  0
Rotatable Bonds  9
TPSA  33.47
RO5 Violation  1