Drug Information

Drug ID:  NPD1334
Drug Name:  
Molecular Formula:  C14H17N5O2
Canonical SMILES:  NCCCOc1ccccc1N=C(Nc1cnccn1)O
Standard InCHI:  InChI=1S/C14H17N5O2/c15-6-3-9-21-12-5-2-1-4-11(12)18-14(20)19-13-10-16-7-8-17-13/h1-2,4-5,7-8,10H,3,6,9,15H2,(H2,17,18,19,20)
Standard InCHIKey:  UVSSZSQSZGKMAL-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1334

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 0.7143 NPC161887
Intermediate Similarity 0.7053 NPC219963
Intermediate Similarity 0.7043 NPC121658
Intermediate Similarity 0.7043 NPC14651
Remote Similarity 0.6989 NPC476518
Remote Similarity 0.6963 NPC266551
Remote Similarity 0.6943 NPC20249
Remote Similarity 0.6869 NPC226202
Remote Similarity 0.6825 NPC111624
Remote Similarity 0.6788 NPC118776
Remote Similarity 0.6751 NPC110741
Remote Similarity 0.6749 NPC19872
Remote Similarity 0.6746 NPC242923
Remote Similarity 0.67 NPC187558
Remote Similarity 0.67 NPC84853
Remote Similarity 0.6682 NPC160666
Remote Similarity 0.665 NPC476138
Remote Similarity 0.665 NPC245816
Remote Similarity 0.6619 NPC113369
Remote Similarity 0.6616 NPC74382
Remote Similarity 0.6616 NPC206251
Remote Similarity 0.6604 NPC476287
Remote Similarity 0.6601 NPC267928
Remote Similarity 0.6585 NPC315957
Remote Similarity 0.6579 NPC1527
Remote Similarity 0.6578 NPC25899
Remote Similarity 0.6557 NPC26679
Remote Similarity 0.6549 NPC471614
Remote Similarity 0.6543 NPC48192
Remote Similarity 0.6535 NPC316756
Remote Similarity 0.6528 NPC308906
Remote Similarity 0.6509 NPC315632
Remote Similarity 0.6505 NPC315257
Remote Similarity 0.6493 NPC185782
Remote Similarity 0.6479 NPC471603
Remote Similarity 0.6473 NPC232727
Remote Similarity 0.6465 NPC8022
Remote Similarity 0.6465 NPC470799
Remote Similarity 0.6465 NPC288349
Remote Similarity 0.6432 NPC30540
Remote Similarity 0.6425 NPC176538
Remote Similarity 0.6419 NPC50511
Remote Similarity 0.6418 NPC224327
Remote Similarity 0.6413 NPC115595
Remote Similarity 0.6406 NPC197141
Remote Similarity 0.6386 NPC134079
Remote Similarity 0.6376 NPC250178
Remote Similarity 0.6373 NPC307963
Remote Similarity 0.6368 NPC177404
Remote Similarity 0.6356 NPC469554
Remote Similarity 0.6316 NPC285635
Remote Similarity 0.6298 NPC56271
Remote Similarity 0.6291 NPC287208
Remote Similarity 0.6291 NPC476465
Remote Similarity 0.6286 NPC473987
Remote Similarity 0.6283 NPC101543
Remote Similarity 0.6277 NPC120070
Remote Similarity 0.6274 NPC471736
Remote Similarity 0.6268 NPC121772
Remote Similarity 0.625 NPC477796
Remote Similarity 0.625 NPC477805
Remote Similarity 0.625 NPC187145
Remote Similarity 0.625 NPC477806
Remote Similarity 0.625 NPC477795
Remote Similarity 0.6244 NPC310118
Remote Similarity 0.6233 NPC167860
Remote Similarity 0.6233 NPC123976
Remote Similarity 0.6232 NPC251090
Remote Similarity 0.6227 NPC193267
Remote Similarity 0.6227 NPC213530
Remote Similarity 0.6225 NPC76748
Remote Similarity 0.6222 NPC314954
Remote Similarity 0.6221 NPC162530
Remote Similarity 0.6219 NPC284678
Remote Similarity 0.6216 NPC220523
Remote Similarity 0.6215 NPC208022
Remote Similarity 0.6215 NPC308392
Remote Similarity 0.6195 NPC92111
Remote Similarity 0.6184 NPC280638
Remote Similarity 0.618 NPC297584
Remote Similarity 0.6179 NPC475774
Remote Similarity 0.6178 NPC110151
Remote Similarity 0.6176 NPC296527
Remote Similarity 0.6173 NPC258773
Remote Similarity 0.6172 NPC192315
Remote Similarity 0.6171 NPC60621
Remote Similarity 0.6171 NPC17305
Remote Similarity 0.6165 NPC324149
Remote Similarity 0.6154 NPC292958
Remote Similarity 0.615 NPC470500
Remote Similarity 0.6143 NPC476167
Remote Similarity 0.6141 NPC150447
Remote Similarity 0.6136 NPC12100
Remote Similarity 0.6135 NPC289786
Remote Similarity 0.6118 NPC472067
Remote Similarity 0.6118 NPC472031
Remote Similarity 0.6118 NPC472066
Remote Similarity 0.6116 NPC130570
Remote Similarity 0.6114 NPC79911
Remote Similarity 0.6098 NPC472289
Remote Similarity 0.6096 NPC21461
Remote Similarity 0.6085 NPC469975
Remote Similarity 0.6085 NPC470586
Remote Similarity 0.6083 NPC5145
Remote Similarity 0.6082 NPC118511
Remote Similarity 0.6077 NPC13880
Remote Similarity 0.6075 NPC264166
Remote Similarity 0.6075 NPC47059
Remote Similarity 0.6075 NPC118832
Remote Similarity 0.6075 NPC165349
Remote Similarity 0.6075 NPC274291
Remote Similarity 0.6075 NPC285558
Remote Similarity 0.6075 NPC329708
Remote Similarity 0.6068 NPC295452
Remote Similarity 0.6068 NPC171393
Remote Similarity 0.6066 NPC18487
Remote Similarity 0.6062 NPC120798
Remote Similarity 0.6053 NPC26872
Remote Similarity 0.6051 NPC471178
Remote Similarity 0.605 NPC283152
Remote Similarity 0.6048 NPC264782
Remote Similarity 0.6044 NPC476475
Remote Similarity 0.6041 NPC314940
Remote Similarity 0.6041 NPC164664
Remote Similarity 0.6041 NPC473764
Remote Similarity 0.6037 NPC174672
Remote Similarity 0.6037 NPC174758
Remote Similarity 0.6034 NPC472068
Remote Similarity 0.6031 NPC471177
Remote Similarity 0.6031 NPC124542
Remote Similarity 0.6031 NPC59779
Remote Similarity 0.601 NPC48938
Remote Similarity 0.6009 NPC168209
Remote Similarity 0.6009 NPC17565
Remote Similarity 0.6 NPC242209
Remote Similarity 0.6 NPC473053
Remote Similarity 0.5991 NPC82548
Remote Similarity 0.599 NPC222592
Remote Similarity 0.599 NPC168486
Remote Similarity 0.5979 NPC322976
Remote Similarity 0.5979 NPC63338
Remote Similarity 0.5979 NPC324203
Remote Similarity 0.5974 NPC180504
Remote Similarity 0.5973 NPC122436
Remote Similarity 0.5965 NPC107160
Remote Similarity 0.5961 NPC470474
Remote Similarity 0.5957 NPC260434
Remote Similarity 0.5951 NPC42591
Remote Similarity 0.5949 NPC472434
Remote Similarity 0.5947 NPC125597
Remote Similarity 0.5946 NPC177996
Remote Similarity 0.5946 NPC147983
Remote Similarity 0.5944 NPC174421
Remote Similarity 0.5943 NPC239954
Remote Similarity 0.5941 NPC42979
Remote Similarity 0.5936 NPC471323
Remote Similarity 0.5933 NPC133140
Remote Similarity 0.5933 NPC195268
Remote Similarity 0.5932 NPC39092
Remote Similarity 0.5929 NPC175150
Remote Similarity 0.5929 NPC243633
Remote Similarity 0.5928 NPC266931
Remote Similarity 0.592 NPC224764
Remote Similarity 0.5918 NPC263439
Remote Similarity 0.5914 NPC168750
Remote Similarity 0.5907 NPC316224
Remote Similarity 0.5905 NPC198673
Remote Similarity 0.5904 NPC473769
Remote Similarity 0.5903 NPC65277
Remote Similarity 0.5902 NPC258048
Remote Similarity 0.59 NPC471891
Remote Similarity 0.5896 NPC224928
Remote Similarity 0.5895 NPC257851
Remote Similarity 0.5895 NPC282531
Remote Similarity 0.5893 NPC173080
Remote Similarity 0.5885 NPC36168
Remote Similarity 0.5882 NPC144114
Remote Similarity 0.5882 NPC316981
Remote Similarity 0.588 NPC223427
Remote Similarity 0.5876 NPC151489
Remote Similarity 0.5876 NPC26850
Remote Similarity 0.5874 NPC170114
Remote Similarity 0.5874 NPC274982
Remote Similarity 0.5871 NPC95898
Remote Similarity 0.5871 NPC317054
Remote Similarity 0.5865 NPC230805
Remote Similarity 0.586 NPC318935
Remote Similarity 0.5856 NPC469592
Remote Similarity 0.5856 NPC471080
Remote Similarity 0.5855 NPC295228
Remote Similarity 0.5853 NPC475070
Remote Similarity 0.5851 NPC473874
Remote Similarity 0.5851 NPC26543
Remote Similarity 0.585 NPC476688
Remote Similarity 0.585 NPC105758
Remote Similarity 0.585 NPC252590
Remote Similarity 0.585 NPC476686
Remote Similarity 0.5842 NPC288943
Remote Similarity 0.5838 NPC473057
Remote Similarity 0.5837 NPC141053

Drug Structure

External Identifiers

TTD   DCL000017
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   10016910
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  287.14
ALogP  -1.2433
MLogP  2.23
XLogP  1.709
HDA  6
HBD  3
Rotatable Bonds  9
TPSA  105.65
RO5 Violation  0