Drug Information

Drug ID:  NPD1249
Drug Name:  
Molecular Formula:  C14H13ClN4O
Canonical SMILES:  Clc1ccc(cc1)Cc1noc(n1)CCc1cnc[nH]1
Standard InCHI:  InChI=1S/C14H13ClN4O/c15-11-3-1-10(2-4-11)7-13-18-14(20-19-13)6-5-12-8-16-9-17-12/h1-4,8-9H,5-7H2,(H,16,17)
Standard InCHIKey:  CPOUJACQGWJJQB-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1249

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 0.7253 NPC282531
Intermediate Similarity 0.7251 NPC282247
Intermediate Similarity 0.723 NPC238945
Remote Similarity 0.6995 NPC54981
Remote Similarity 0.6951 NPC69843
Remote Similarity 0.6937 NPC323244
Remote Similarity 0.6854 NPC116555
Remote Similarity 0.6854 NPC71238
Remote Similarity 0.6835 NPC267811
Remote Similarity 0.683 NPC156003
Remote Similarity 0.6814 NPC328924
Remote Similarity 0.6734 NPC473380
Remote Similarity 0.6734 NPC240088
Remote Similarity 0.6717 NPC317054
Remote Similarity 0.67 NPC265710
Remote Similarity 0.6667 NPC16659
Remote Similarity 0.6561 NPC114209
Remote Similarity 0.6558 NPC473376
Remote Similarity 0.6513 NPC470204
Remote Similarity 0.6509 NPC474389
Remote Similarity 0.648 NPC470203
Remote Similarity 0.6478 NPC470323
Remote Similarity 0.6471 NPC327477
Remote Similarity 0.6462 NPC300238
Remote Similarity 0.6456 NPC308931
Remote Similarity 0.6456 NPC99939
Remote Similarity 0.645 NPC267078
Remote Similarity 0.645 NPC935
Remote Similarity 0.6441 NPC295452
Remote Similarity 0.6441 NPC171393
Remote Similarity 0.6425 NPC62749
Remote Similarity 0.6422 NPC474357
Remote Similarity 0.6394 NPC17059
Remote Similarity 0.638 NPC320968
Remote Similarity 0.6373 NPC60537
Remote Similarity 0.6356 NPC475736
Remote Similarity 0.6351 NPC471603
Remote Similarity 0.6346 NPC476527
Remote Similarity 0.6345 NPC122141
Remote Similarity 0.6343 NPC54537
Remote Similarity 0.6323 NPC54744
Remote Similarity 0.6321 NPC188821
Remote Similarity 0.6321 NPC474180
Remote Similarity 0.6313 NPC225018
Remote Similarity 0.63 NPC474195
Remote Similarity 0.6286 NPC213629
Remote Similarity 0.6272 NPC17305
Remote Similarity 0.6244 NPC236711
Remote Similarity 0.6209 NPC321708
Remote Similarity 0.6209 NPC235501
Remote Similarity 0.6209 NPC25465
Remote Similarity 0.6204 NPC171317
Remote Similarity 0.6204 NPC131887
Remote Similarity 0.6203 NPC286696
Remote Similarity 0.6203 NPC185903
Remote Similarity 0.6195 NPC177996
Remote Similarity 0.6195 NPC147983
Remote Similarity 0.6194 NPC63109
Remote Similarity 0.6193 NPC469308
Remote Similarity 0.619 NPC474196
Remote Similarity 0.6188 NPC113369
Remote Similarity 0.6176 NPC313730
Remote Similarity 0.6175 NPC293917
Remote Similarity 0.6171 NPC476524
Remote Similarity 0.6171 NPC476525
Remote Similarity 0.6161 NPC242923
Remote Similarity 0.6147 NPC130570
Remote Similarity 0.6139 NPC56233
Remote Similarity 0.6139 NPC49217
Remote Similarity 0.6136 NPC317701
Remote Similarity 0.6134 NPC469811
Remote Similarity 0.6129 NPC18223
Remote Similarity 0.6129 NPC237812
Remote Similarity 0.6121 NPC201900
Remote Similarity 0.6117 NPC216159
Remote Similarity 0.6114 NPC94752
Remote Similarity 0.6108 NPC78020
Remote Similarity 0.6104 NPC74619
Remote Similarity 0.6103 NPC321911
Remote Similarity 0.6101 NPC268744
Remote Similarity 0.6101 NPC201266
Remote Similarity 0.6101 NPC220797
Remote Similarity 0.6101 NPC153123
Remote Similarity 0.6101 NPC474318
Remote Similarity 0.6101 NPC475914
Remote Similarity 0.6095 NPC228835
Remote Similarity 0.6095 NPC108011
Remote Similarity 0.6093 NPC326422
Remote Similarity 0.6091 NPC476073
Remote Similarity 0.6089 NPC72956
Remote Similarity 0.6087 NPC111275
Remote Similarity 0.6083 NPC174281
Remote Similarity 0.6083 NPC475286
Remote Similarity 0.6082 NPC143872
Remote Similarity 0.6082 NPC63545
Remote Similarity 0.608 NPC41982
Remote Similarity 0.6077 NPC307191
Remote Similarity 0.6075 NPC210123
Remote Similarity 0.6075 NPC476460
Remote Similarity 0.6073 NPC77241
Remote Similarity 0.6073 NPC269203
Remote Similarity 0.6073 NPC13456
Remote Similarity 0.6073 NPC166209
Remote Similarity 0.6068 NPC203468
Remote Similarity 0.6068 NPC149155
Remote Similarity 0.6068 NPC110500
Remote Similarity 0.6066 NPC15102
Remote Similarity 0.6062 NPC471194
Remote Similarity 0.6062 NPC153980
Remote Similarity 0.6062 NPC6865
Remote Similarity 0.6062 NPC471193
Remote Similarity 0.6058 NPC11126
Remote Similarity 0.6055 NPC67288
Remote Similarity 0.6054 NPC54420
Remote Similarity 0.6051 NPC201380
Remote Similarity 0.6051 NPC179787
Remote Similarity 0.6042 NPC476454
Remote Similarity 0.6042 NPC197068
Remote Similarity 0.6041 NPC469975
Remote Similarity 0.604 NPC317105
Remote Similarity 0.6039 NPC267885
Remote Similarity 0.6037 NPC329765
Remote Similarity 0.6037 NPC476526
Remote Similarity 0.6037 NPC48117
Remote Similarity 0.603 NPC115049
Remote Similarity 0.6029 NPC314281
Remote Similarity 0.6029 NPC314491
Remote Similarity 0.6029 NPC314919
Remote Similarity 0.6029 NPC40530
Remote Similarity 0.6027 NPC100321
Remote Similarity 0.6027 NPC19696
Remote Similarity 0.6027 NPC136957
Remote Similarity 0.6019 NPC165495
Remote Similarity 0.6017 NPC470730
Remote Similarity 0.6017 NPC477175
Remote Similarity 0.6017 NPC477176
Remote Similarity 0.6017 NPC470729
Remote Similarity 0.6017 NPC471614
Remote Similarity 0.601 NPC59269
Remote Similarity 0.601 NPC325903
Remote Similarity 0.601 NPC14113
Remote Similarity 0.601 NPC145885
Remote Similarity 0.601 NPC84827
Remote Similarity 0.6009 NPC227582
Remote Similarity 0.6 NPC162860
Remote Similarity 0.6 NPC288838
Remote Similarity 0.6 NPC191415
Remote Similarity 0.6 NPC478158
Remote Similarity 0.6 NPC32534
Remote Similarity 0.5992 NPC475969
Remote Similarity 0.5992 NPC477177
Remote Similarity 0.5992 NPC475859
Remote Similarity 0.5992 NPC474877
Remote Similarity 0.5991 NPC477118
Remote Similarity 0.599 NPC253687
Remote Similarity 0.5983 NPC470732
Remote Similarity 0.5983 NPC471192
Remote Similarity 0.5983 NPC470731
Remote Similarity 0.5982 NPC473640
Remote Similarity 0.5981 NPC248041
Remote Similarity 0.5981 NPC126709
Remote Similarity 0.5981 NPC55772
Remote Similarity 0.5981 NPC283219
Remote Similarity 0.5974 NPC308906
Remote Similarity 0.5973 NPC475506
Remote Similarity 0.5972 NPC102755
Remote Similarity 0.5972 NPC83381
Remote Similarity 0.5971 NPC54214
Remote Similarity 0.597 NPC477591
Remote Similarity 0.597 NPC92796
Remote Similarity 0.597 NPC135141
Remote Similarity 0.5967 NPC39092
Remote Similarity 0.5966 NPC165743
Remote Similarity 0.5962 NPC477120
Remote Similarity 0.5961 NPC478184
Remote Similarity 0.5957 NPC12100
Remote Similarity 0.5955 NPC74413
Remote Similarity 0.5952 NPC91179
Remote Similarity 0.5946 NPC155143
Remote Similarity 0.5943 NPC477003
Remote Similarity 0.5941 NPC63279
Remote Similarity 0.594 NPC64216
Remote Similarity 0.5933 NPC284775
Remote Similarity 0.5933 NPC477119
Remote Similarity 0.5928 NPC252338
Remote Similarity 0.5928 NPC190296
Remote Similarity 0.5928 NPC470497
Remote Similarity 0.5921 NPC473218
Remote Similarity 0.5921 NPC470702
Remote Similarity 0.592 NPC124276
Remote Similarity 0.5917 NPC297642
Remote Similarity 0.5909 NPC53947
Remote Similarity 0.5909 NPC470499
Remote Similarity 0.5902 NPC34300
Remote Similarity 0.59 NPC89987
Remote Similarity 0.5899 NPC316359
Remote Similarity 0.5899 NPC315617
Remote Similarity 0.5895 NPC470703
Remote Similarity 0.5894 NPC477418
Remote Similarity 0.5894 NPC477420

Drug Structure

External Identifiers

TTD   DNC011679
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9838905
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  288.08
ALogP  0.1998
MLogP  2.34
XLogP  3.525
HDA  3
HBD  1
Rotatable Bonds  6
TPSA  67.6
RO5 Violation  0