Drug Information

Drug ID:  NPD2580
Drug Name:  R-1065
Molecular Formula:  C17H22N2
Canonical SMILES:  C[C@@H](Cn1ccc2c1c1cc(C)ccc1C2(C)C)N
Standard InCHI:  InChI=1S/C17H22N2/c1-11-5-6-14-13(9-11)16-15(17(14,3)4)7-8-19(16)10-12(2)18/h5-9,12H,10,18H2,1-4H3/t12-/m0/s1
Standard InCHIKey:  IPIHGDDHIVDPOJ-LBPRGKRZSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2580

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 0.8354 NPC41257
Intermediate Similarity 0.8333 NPC73767
Intermediate Similarity 0.8291 NPC286427
Intermediate Similarity 0.8278 NPC469780
Intermediate Similarity 0.8278 NPC469784
Intermediate Similarity 0.8278 NPC469767
Intermediate Similarity 0.8278 NPC469761
Intermediate Similarity 0.8278 NPC469783
Intermediate Similarity 0.8278 NPC469768
Intermediate Similarity 0.8278 NPC469779
Intermediate Similarity 0.8239 NPC56765
Intermediate Similarity 0.8239 NPC206819
Intermediate Similarity 0.8239 NPC318065
Intermediate Similarity 0.8224 NPC469766
Intermediate Similarity 0.8212 NPC110126
Intermediate Similarity 0.82 NPC150259
Intermediate Similarity 0.82 NPC84911
Intermediate Similarity 0.8199 NPC90723
Intermediate Similarity 0.8133 NPC29886
Intermediate Similarity 0.8133 NPC96102
Intermediate Similarity 0.8133 NPC261195
Intermediate Similarity 0.8079 NPC105127
Intermediate Similarity 0.7975 NPC53947
Intermediate Similarity 0.7975 NPC40070
Intermediate Similarity 0.7963 NPC44773
Intermediate Similarity 0.7963 NPC215584
Intermediate Similarity 0.7949 NPC314372
Intermediate Similarity 0.7935 NPC190296
Intermediate Similarity 0.7935 NPC20144
Intermediate Similarity 0.7922 NPC279081
Intermediate Similarity 0.7911 NPC321911
Intermediate Similarity 0.7898 NPC288838
Intermediate Similarity 0.7888 NPC51054
Intermediate Similarity 0.7867 NPC82295
Intermediate Similarity 0.7862 NPC33421
Intermediate Similarity 0.7862 NPC24678
Intermediate Similarity 0.7862 NPC105818
Intermediate Similarity 0.7848 NPC201380
Intermediate Similarity 0.7848 NPC469811
Intermediate Similarity 0.7848 NPC179787
Intermediate Similarity 0.7834 NPC86288
Intermediate Similarity 0.7812 NPC470233
Intermediate Similarity 0.7806 NPC230002
Intermediate Similarity 0.7785 NPC63545
Intermediate Similarity 0.7784 NPC194411
Intermediate Similarity 0.7778 NPC218268
Intermediate Similarity 0.7778 NPC325252
Intermediate Similarity 0.7764 NPC200214
Intermediate Similarity 0.7764 NPC469763
Intermediate Similarity 0.7764 NPC469760
Intermediate Similarity 0.7764 NPC325903
Intermediate Similarity 0.7764 NPC469786
Intermediate Similarity 0.7764 NPC469765
Intermediate Similarity 0.7764 NPC259644
Intermediate Similarity 0.7764 NPC73952
Intermediate Similarity 0.7764 NPC25008
Intermediate Similarity 0.7736 NPC471957
Intermediate Similarity 0.7727 NPC314102
Intermediate Similarity 0.7727 NPC251722
Intermediate Similarity 0.7722 NPC159856
Intermediate Similarity 0.7716 NPC75540
Intermediate Similarity 0.7716 NPC212376
Intermediate Similarity 0.7716 NPC211572
Intermediate Similarity 0.7716 NPC80597
Intermediate Similarity 0.7716 NPC70922
Intermediate Similarity 0.7712 NPC198988
Intermediate Similarity 0.7692 NPC2949
Intermediate Similarity 0.7682 NPC282398
Intermediate Similarity 0.7673 NPC143872
Intermediate Similarity 0.7647 NPC37423
Intermediate Similarity 0.7647 NPC275305
Intermediate Similarity 0.7635 NPC27740
Intermediate Similarity 0.7628 NPC104483
Intermediate Similarity 0.7628 NPC88097
Intermediate Similarity 0.7625 NPC470111
Intermediate Similarity 0.7622 NPC216643
Intermediate Similarity 0.7619 NPC201700
Intermediate Similarity 0.7616 NPC215795
Intermediate Similarity 0.7616 NPC176199
Intermediate Similarity 0.7607 NPC34844
Intermediate Similarity 0.7593 NPC470823
Intermediate Similarity 0.759 NPC470203
Intermediate Similarity 0.7576 NPC135141
Intermediate Similarity 0.7576 NPC92796
Intermediate Similarity 0.7564 NPC169433
Intermediate Similarity 0.7561 NPC469785
Intermediate Similarity 0.7558 NPC68354
Intermediate Similarity 0.7551 NPC265605
Intermediate Similarity 0.7551 NPC182570
Intermediate Similarity 0.7551 NPC48564
Intermediate Similarity 0.7546 NPC141926
Intermediate Similarity 0.7546 NPC138842
Intermediate Similarity 0.7545 NPC317105
Intermediate Similarity 0.7542 NPC314058
Intermediate Similarity 0.7542 NPC316359
Intermediate Similarity 0.7542 NPC315617
Intermediate Similarity 0.7542 NPC316018
Intermediate Similarity 0.7532 NPC63157
Intermediate Similarity 0.7532 NPC473868
Intermediate Similarity 0.753 NPC470204
Intermediate Similarity 0.7516 NPC475450
Intermediate Similarity 0.7515 NPC469762
Intermediate Similarity 0.7515 NPC236711
Intermediate Similarity 0.7515 NPC129721
Intermediate Similarity 0.75 NPC280852
Intermediate Similarity 0.75 NPC476297
Intermediate Similarity 0.75 NPC476219
Intermediate Similarity 0.7485 NPC216713
Intermediate Similarity 0.7471 NPC314919
Intermediate Similarity 0.7468 NPC59084
Intermediate Similarity 0.7457 NPC151939
Intermediate Similarity 0.7456 NPC474561
Intermediate Similarity 0.7456 NPC160105
Intermediate Similarity 0.7456 NPC49954
Intermediate Similarity 0.7451 NPC22079
Intermediate Similarity 0.745 NPC46358
Intermediate Similarity 0.744 NPC478182
Intermediate Similarity 0.744 NPC194640
Intermediate Similarity 0.744 NPC311276
Intermediate Similarity 0.7425 NPC122141
Intermediate Similarity 0.7407 NPC21605
Intermediate Similarity 0.7407 NPC477134
Intermediate Similarity 0.7405 NPC312092
Intermediate Similarity 0.7399 NPC474958
Intermediate Similarity 0.7397 NPC240136
Intermediate Similarity 0.7397 NPC297486
Intermediate Similarity 0.7397 NPC471402
Intermediate Similarity 0.7391 NPC204141
Intermediate Similarity 0.7391 NPC285731
Intermediate Similarity 0.7386 NPC473587
Intermediate Similarity 0.7381 NPC282231
Intermediate Similarity 0.7371 NPC16659
Intermediate Similarity 0.7371 NPC300688
Intermediate Similarity 0.7365 NPC477591
Intermediate Similarity 0.7365 NPC221786
Intermediate Similarity 0.7365 NPC474880
Intermediate Similarity 0.7365 NPC475990
Intermediate Similarity 0.7362 NPC2272
Intermediate Similarity 0.7358 NPC115611
Intermediate Similarity 0.7353 NPC49217
Intermediate Similarity 0.7351 NPC245244
Intermediate Similarity 0.7351 NPC166424
Intermediate Similarity 0.7351 NPC146373
Intermediate Similarity 0.7349 NPC476464
Intermediate Similarity 0.7347 NPC143603
Intermediate Similarity 0.7347 NPC91958
Intermediate Similarity 0.7338 NPC475428
Intermediate Similarity 0.7337 NPC40779
Intermediate Similarity 0.7337 NPC478184
Intermediate Similarity 0.7326 NPC82331
Intermediate Similarity 0.7321 NPC279918
Intermediate Similarity 0.732 NPC473762
Intermediate Similarity 0.732 NPC89490
Intermediate Similarity 0.7314 NPC265710
Intermediate Similarity 0.7314 NPC11126
Intermediate Similarity 0.7314 NPC213468
Intermediate Similarity 0.731 NPC63751
Intermediate Similarity 0.7296 NPC32002
Intermediate Similarity 0.7296 NPC315348
Intermediate Similarity 0.7296 NPC316811
Intermediate Similarity 0.729 NPC179365
Intermediate Similarity 0.7289 NPC38736
Intermediate Similarity 0.7284 NPC470440
Intermediate Similarity 0.7283 NPC314603
Intermediate Similarity 0.7278 NPC225018
Intermediate Similarity 0.7273 NPC475090
Intermediate Similarity 0.7273 NPC329896
Intermediate Similarity 0.7273 NPC475105
Intermediate Similarity 0.7267 NPC41174
Intermediate Similarity 0.7262 NPC293487
Intermediate Similarity 0.7257 NPC240088
Intermediate Similarity 0.7257 NPC473380
Intermediate Similarity 0.7256 NPC187951
Intermediate Similarity 0.7256 NPC37548
Intermediate Similarity 0.7247 NPC228835
Intermediate Similarity 0.7244 NPC473930
Intermediate Similarity 0.7239 NPC316069
Intermediate Similarity 0.7238 NPC95783
Intermediate Similarity 0.7235 NPC265100
Intermediate Similarity 0.7235 NPC472587
Intermediate Similarity 0.7235 NPC149265
Intermediate Similarity 0.7225 NPC201634
Intermediate Similarity 0.7222 NPC317030
Intermediate Similarity 0.7222 NPC204565
Intermediate Similarity 0.7219 NPC81229
Intermediate Similarity 0.7219 NPC255229
Intermediate Similarity 0.7219 NPC131718
Intermediate Similarity 0.7219 NPC229173
Intermediate Similarity 0.7211 NPC476566
Intermediate Similarity 0.7205 NPC476454
Intermediate Similarity 0.7193 NPC274229
Intermediate Similarity 0.719 NPC250361
Intermediate Similarity 0.7189 NPC229332
Intermediate Similarity 0.7184 NPC477611
Intermediate Similarity 0.7184 NPC313791
Intermediate Similarity 0.7182 NPC65215
Intermediate Similarity 0.7182 NPC213629
Intermediate Similarity 0.7182 NPC173028
Intermediate Similarity 0.7178 NPC469525
Intermediate Similarity 0.7175 NPC477042

Drug Structure

External Identifiers

TTD   DIB002145
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  254.18
ALogP  0.832
MLogP  3.11
XLogP  4.69
HDA  2
HBD  1
Rotatable Bonds  7
TPSA  30.95
RO5 Violation  0