Drug Information

Drug ID:  NPD852
Drug Name:  CGP-28014
Molecular Formula:  C12H19N3O
Canonical SMILES:  CCCN(/C=N/c1cccc(n1)O)CCC
Standard InCHI:  InChI=1S/C12H19N3O/c1-3-8-15(9-4-2)10-13-11-6-5-7-12(16)14-11/h5-7,10H,3-4,8-9H2,1-2H3,(H,14,16)/b13-10+
Standard InCHIKey:  MEYPAYJYAZKERR-JLHYYAGUSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD852

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 0.8235 NPC151489
Intermediate Similarity 0.7517 NPC174421
Intermediate Similarity 0.7483 NPC212125
Intermediate Similarity 0.7467 NPC318935
Intermediate Similarity 0.7423 NPC476686
Intermediate Similarity 0.7423 NPC476688
Intermediate Similarity 0.7423 NPC105758
Intermediate Similarity 0.7407 NPC278874
Intermediate Similarity 0.7267 NPC472289
Intermediate Similarity 0.7256 NPC164664
Intermediate Similarity 0.725 NPC84508
Intermediate Similarity 0.7241 NPC306397
Intermediate Similarity 0.7169 NPC208060
Intermediate Similarity 0.716 NPC224632
Intermediate Similarity 0.7143 NPC470403
Intermediate Similarity 0.7143 NPC470404
Intermediate Similarity 0.7143 NPC470394
Intermediate Similarity 0.7123 NPC165370
Intermediate Similarity 0.7122 NPC84268
Intermediate Similarity 0.7117 NPC473057
Intermediate Similarity 0.7115 NPC161292
Intermediate Similarity 0.7086 NPC29702
Intermediate Similarity 0.7078 NPC60553
Intermediate Similarity 0.7073 NPC471178
Intermediate Similarity 0.7055 NPC59779
Intermediate Similarity 0.7055 NPC471177
Intermediate Similarity 0.7055 NPC124542
Intermediate Similarity 0.7051 NPC470395
Intermediate Similarity 0.7018 NPC144114
Intermediate Similarity 0.7006 NPC220523
Remote Similarity 0.6994 NPC25899
Remote Similarity 0.6974 NPC328029
Remote Similarity 0.6964 NPC471294
Remote Similarity 0.6962 NPC257142
Remote Similarity 0.6937 NPC153769
Remote Similarity 0.6928 NPC108469
Remote Similarity 0.6919 NPC477891
Remote Similarity 0.6909 NPC97367
Remote Similarity 0.6848 NPC47298
Remote Similarity 0.6848 NPC48192
Remote Similarity 0.6848 NPC315214
Remote Similarity 0.6839 NPC280853
Remote Similarity 0.6832 NPC284348
Remote Similarity 0.6829 NPC113812
Remote Similarity 0.6807 NPC159319
Remote Similarity 0.6807 NPC32028
Remote Similarity 0.6795 NPC285016
Remote Similarity 0.6795 NPC245657
Remote Similarity 0.679 NPC36168
Remote Similarity 0.6779 NPC471313
Remote Similarity 0.6779 NPC471311
Remote Similarity 0.6774 NPC471596
Remote Similarity 0.6772 NPC471323
Remote Similarity 0.6765 NPC259545
Remote Similarity 0.6711 NPC471322
Remote Similarity 0.6705 NPC232340
Remote Similarity 0.6686 NPC133306
Remote Similarity 0.6685 NPC230805
Remote Similarity 0.6667 NPC116573
Remote Similarity 0.6667 NPC471598
Remote Similarity 0.6587 NPC120798
Remote Similarity 0.6562 NPC471603
Remote Similarity 0.655 NPC126481
Remote Similarity 0.6548 NPC79911
Remote Similarity 0.6536 NPC254762
Remote Similarity 0.6497 NPC114310
Remote Similarity 0.6471 NPC83987
Remote Similarity 0.6467 NPC138018
Remote Similarity 0.6461 NPC285923
Remote Similarity 0.6456 NPC471594
Remote Similarity 0.6453 NPC473764
Remote Similarity 0.6453 NPC314940
Remote Similarity 0.645 NPC177404
Remote Similarity 0.6446 NPC63562
Remote Similarity 0.6446 NPC120070
Remote Similarity 0.6433 NPC98187
Remote Similarity 0.6429 NPC315320
Remote Similarity 0.642 NPC167400
Remote Similarity 0.6409 NPC183805
Remote Similarity 0.6392 NPC471312
Remote Similarity 0.6391 NPC322976
Remote Similarity 0.6391 NPC324203
Remote Similarity 0.6391 NPC63338
Remote Similarity 0.6389 NPC248627
Remote Similarity 0.6389 NPC171171
Remote Similarity 0.6387 NPC324611
Remote Similarity 0.6369 NPC132680
Remote Similarity 0.6369 NPC269919
Remote Similarity 0.6348 NPC266551
Remote Similarity 0.6348 NPC161887
Remote Similarity 0.6348 NPC219963
Remote Similarity 0.6337 NPC2497
Remote Similarity 0.6324 NPC213774
Remote Similarity 0.6322 NPC14651
Remote Similarity 0.6322 NPC121658
Remote Similarity 0.6322 NPC253810
Remote Similarity 0.6316 NPC162268
Remote Similarity 0.6312 NPC76540
Remote Similarity 0.6312 NPC231655
Remote Similarity 0.6301 NPC44161
Remote Similarity 0.6294 NPC27802
Remote Similarity 0.6291 NPC290094
Remote Similarity 0.6287 NPC26872
Remote Similarity 0.6282 NPC256893
Remote Similarity 0.628 NPC302159
Remote Similarity 0.6278 NPC204717
Remote Similarity 0.6271 NPC283152
Remote Similarity 0.6264 NPC476518
Remote Similarity 0.6258 NPC159630
Remote Similarity 0.6258 NPC230085
Remote Similarity 0.6256 NPC132631
Remote Similarity 0.6256 NPC103687
Remote Similarity 0.625 NPC263455
Remote Similarity 0.625 NPC95898
Remote Similarity 0.6243 NPC314002
Remote Similarity 0.6242 NPC322488
Remote Similarity 0.6238 NPC130570
Remote Similarity 0.6236 NPC72980
Remote Similarity 0.6234 NPC278451
Remote Similarity 0.6229 NPC158129
Remote Similarity 0.6222 NPC220765
Remote Similarity 0.6221 NPC211187
Remote Similarity 0.6221 NPC263439
Remote Similarity 0.6218 NPC476687
Remote Similarity 0.6218 NPC476689
Remote Similarity 0.6218 NPC476685
Remote Similarity 0.6216 NPC240136
Remote Similarity 0.6216 NPC471402
Remote Similarity 0.6216 NPC297486
Remote Similarity 0.6215 NPC288943
Remote Similarity 0.6207 NPC319456
Remote Similarity 0.6203 NPC242209
Remote Similarity 0.6199 NPC285635
Remote Similarity 0.6193 NPC111624
Remote Similarity 0.619 NPC312860
Remote Similarity 0.6185 NPC41333
Remote Similarity 0.6183 NPC45850
Remote Similarity 0.6183 NPC289786
Remote Similarity 0.618 NPC184964
Remote Similarity 0.618 NPC96890
Remote Similarity 0.6176 NPC212742
Remote Similarity 0.6173 NPC242923
Remote Similarity 0.6171 NPC256828
Remote Similarity 0.6169 NPC202957
Remote Similarity 0.6169 NPC169625
Remote Similarity 0.6159 NPC265605
Remote Similarity 0.6159 NPC48564
Remote Similarity 0.6159 NPC182570
Remote Similarity 0.6158 NPC303225
Remote Similarity 0.6141 NPC32771
Remote Similarity 0.6136 NPC252590
Remote Similarity 0.6127 NPC76327
Remote Similarity 0.612 NPC314573
Remote Similarity 0.6111 NPC85443
Remote Similarity 0.6111 NPC9336
Remote Similarity 0.6108 NPC288445
Remote Similarity 0.6108 NPC314440
Remote Similarity 0.6108 NPC118135
Remote Similarity 0.6099 NPC320394
Remote Similarity 0.6099 NPC62069
Remote Similarity 0.6096 NPC329541
Remote Similarity 0.6096 NPC235843
Remote Similarity 0.6095 NPC107287
Remote Similarity 0.609 NPC89490
Remote Similarity 0.6087 NPC46580
Remote Similarity 0.6082 NPC26850
Remote Similarity 0.6073 NPC249040
Remote Similarity 0.6066 NPC42591
Remote Similarity 0.6066 NPC295158
Remote Similarity 0.6066 NPC241025
Remote Similarity 0.6057 NPC49217
Remote Similarity 0.6057 NPC41717
Remote Similarity 0.6056 NPC164340
Remote Similarity 0.6054 NPC110741
Remote Similarity 0.6054 NPC473901
Remote Similarity 0.6051 NPC329896
Remote Similarity 0.6051 NPC475090
Remote Similarity 0.6051 NPC475105
Remote Similarity 0.6048 NPC112741
Remote Similarity 0.6043 NPC324149
Remote Similarity 0.6043 NPC99666
Remote Similarity 0.6042 NPC255721
Remote Similarity 0.6039 NPC476322
Remote Similarity 0.6034 NPC476118
Remote Similarity 0.6034 NPC134586
Remote Similarity 0.6034 NPC150048
Remote Similarity 0.6034 NPC203754
Remote Similarity 0.6033 NPC194040
Remote Similarity 0.6031 NPC475070
Remote Similarity 0.6023 NPC1527
Remote Similarity 0.6023 NPC141353
Remote Similarity 0.6022 NPC222592
Remote Similarity 0.6022 NPC478032
Remote Similarity 0.6022 NPC168486
Remote Similarity 0.6021 NPC476167
Remote Similarity 0.6012 NPC131718
Remote Similarity 0.6011 NPC226202
Remote Similarity 0.6011 NPC474409
Remote Similarity 0.6 NPC66083
Remote Similarity 0.6 NPC208751

Drug Structure

External Identifiers

TTD   DIB005891
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  221.15
ALogP  -1.456
MLogP  2.34
XLogP  2.888
HDA  3
HBD  1
Rotatable Bonds  9
TPSA  48.72
RO5 Violation  0