Drug Information

Drug ID:  NPD1284
Drug Name:  
Molecular Formula:  C14H15BrN4O
Canonical SMILES:  NCCCn1c2ccc(cc2c2c(c1=O)c(C)[nH]n2)Br
Standard InCHI:  InChI=1S/C14H15BrN4O/c1-8-12-13(18-17-8)10-7-9(15)3-4-11(10)19(14(12)20)6-2-5-16/h3-4,7H,2,5-6,16H2,1H3,(H,17,18)
Standard InCHIKey:  LLKFNPUXQZHIAE-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1284

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 0.7421 NPC133003
Intermediate Similarity 0.7411 NPC477004
Intermediate Similarity 0.7113 NPC141612
Intermediate Similarity 0.7113 NPC135601
Intermediate Similarity 0.7113 NPC17273
Intermediate Similarity 0.7098 NPC477003
Intermediate Similarity 0.7098 NPC21429
Intermediate Similarity 0.7092 NPC324091
Intermediate Similarity 0.7049 NPC477887
Intermediate Similarity 0.7037 NPC252572
Intermediate Similarity 0.701 NPC110158
Remote Similarity 0.698 NPC237414
Remote Similarity 0.6963 NPC151635
Remote Similarity 0.6927 NPC470440
Remote Similarity 0.6897 NPC220797
Remote Similarity 0.6897 NPC475914
Remote Similarity 0.6897 NPC153123
Remote Similarity 0.6897 NPC201266
Remote Similarity 0.6897 NPC474318
Remote Similarity 0.6897 NPC268744
Remote Similarity 0.6872 NPC470205
Remote Similarity 0.6863 NPC269203
Remote Similarity 0.6863 NPC77241
Remote Similarity 0.6863 NPC13456
Remote Similarity 0.6863 NPC166209
Remote Similarity 0.6859 NPC161861
Remote Similarity 0.6848 NPC34844
Remote Similarity 0.6832 NPC102592
Remote Similarity 0.6832 NPC79356
Remote Similarity 0.68 NPC476460
Remote Similarity 0.6793 NPC232798
Remote Similarity 0.6772 NPC115232
Remote Similarity 0.6763 NPC317701
Remote Similarity 0.6755 NPC214106
Remote Similarity 0.6754 NPC471943
Remote Similarity 0.6749 NPC179701
Remote Similarity 0.6737 NPC114637
Remote Similarity 0.6737 NPC109447
Remote Similarity 0.6735 NPC191415
Remote Similarity 0.672 NPC21174
Remote Similarity 0.672 NPC271797
Remote Similarity 0.6716 NPC262898
Remote Similarity 0.6684 NPC42372
Remote Similarity 0.6683 NPC474389
Remote Similarity 0.6667 NPC284775
Remote Similarity 0.6649 NPC293216
Remote Similarity 0.6649 NPC117032
Remote Similarity 0.6649 NPC469529
Remote Similarity 0.6616 NPC102755
Remote Similarity 0.6612 NPC316069
Remote Similarity 0.6597 NPC280864
Remote Similarity 0.6597 NPC2414
Remote Similarity 0.6596 NPC76982
Remote Similarity 0.6591 NPC316104
Remote Similarity 0.6591 NPC162417
Remote Similarity 0.6589 NPC473218
Remote Similarity 0.6589 NPC470702
Remote Similarity 0.6579 NPC194881
Remote Similarity 0.6558 NPC470703
Remote Similarity 0.6553 NPC167710
Remote Similarity 0.655 NPC99939
Remote Similarity 0.655 NPC308931
Remote Similarity 0.6548 NPC11126
Remote Similarity 0.6545 NPC149265
Remote Similarity 0.6541 NPC2272
Remote Similarity 0.654 NPC82053
Remote Similarity 0.6535 NPC473666
Remote Similarity 0.652 NPC272458
Remote Similarity 0.6515 NPC91179
Remote Similarity 0.6515 NPC88110
Remote Similarity 0.6507 NPC471944
Remote Similarity 0.6495 NPC97343
Remote Similarity 0.6488 NPC472210
Remote Similarity 0.6488 NPC247735
Remote Similarity 0.6488 NPC472295
Remote Similarity 0.6488 NPC304203
Remote Similarity 0.6488 NPC88315
Remote Similarity 0.6488 NPC269886
Remote Similarity 0.6488 NPC474180
Remote Similarity 0.6488 NPC81802
Remote Similarity 0.6488 NPC188821
Remote Similarity 0.6482 NPC470677
Remote Similarity 0.648 NPC471579
Remote Similarity 0.6464 NPC471164
Remote Similarity 0.6458 NPC247987
Remote Similarity 0.6448 NPC136002
Remote Similarity 0.6436 NPC141926
Remote Similarity 0.6429 NPC64055
Remote Similarity 0.6429 NPC238499
Remote Similarity 0.6425 NPC198988
Remote Similarity 0.6425 NPC195507
Remote Similarity 0.6418 NPC228835
Remote Similarity 0.6408 NPC326422
Remote Similarity 0.6406 NPC242116
Remote Similarity 0.6394 NPC134657
Remote Similarity 0.6392 NPC56233
Remote Similarity 0.639 NPC243716
Remote Similarity 0.6389 NPC325252
Remote Similarity 0.6385 NPC471191
Remote Similarity 0.6384 NPC207428
Remote Similarity 0.6382 NPC276540
Remote Similarity 0.6382 NPC219336
Remote Similarity 0.6382 NPC233050
Remote Similarity 0.6378 NPC82331
Remote Similarity 0.6374 NPC471574
Remote Similarity 0.6374 NPC2823
Remote Similarity 0.6373 NPC478184
Remote Similarity 0.6373 NPC265100
Remote Similarity 0.6359 NPC472292
Remote Similarity 0.6359 NPC153980
Remote Similarity 0.6359 NPC6865
Remote Similarity 0.635 NPC469896
Remote Similarity 0.6349 NPC281094
Remote Similarity 0.6347 NPC322064
Remote Similarity 0.6346 NPC472293
Remote Similarity 0.6345 NPC288074
Remote Similarity 0.6339 NPC59084
Remote Similarity 0.6332 NPC217372
Remote Similarity 0.6332 NPC15573
Remote Similarity 0.6332 NPC183662
Remote Similarity 0.6318 NPC243381
Remote Similarity 0.6318 NPC275292
Remote Similarity 0.6316 NPC279189
Remote Similarity 0.6313 NPC37268
Remote Similarity 0.6313 NPC280297
Remote Similarity 0.6313 NPC72956
Remote Similarity 0.6304 NPC473868
Remote Similarity 0.6304 NPC63157
Remote Similarity 0.6293 NPC221873
Remote Similarity 0.6289 NPC274981
Remote Similarity 0.6287 NPC117027
Remote Similarity 0.6284 NPC471193
Remote Similarity 0.6284 NPC471194
Remote Similarity 0.6281 NPC474958
Remote Similarity 0.6279 NPC270918
Remote Similarity 0.6278 NPC300299
Remote Similarity 0.6269 NPC100104
Remote Similarity 0.6269 NPC470680
Remote Similarity 0.6263 NPC200214
Remote Similarity 0.6262 NPC314333
Remote Similarity 0.6262 NPC88115
Remote Similarity 0.6262 NPC329858
Remote Similarity 0.6257 NPC478186
Remote Similarity 0.6256 NPC472297
Remote Similarity 0.6256 NPC274229
Remote Similarity 0.6256 NPC17751
Remote Similarity 0.6256 NPC467063
Remote Similarity 0.6256 NPC472296
Remote Similarity 0.625 NPC2949
Remote Similarity 0.625 NPC115611
Remote Similarity 0.6245 NPC267078
Remote Similarity 0.6245 NPC935
Remote Similarity 0.6244 NPC17059
Remote Similarity 0.6244 NPC106757
Remote Similarity 0.6234 NPC162002
Remote Similarity 0.6233 NPC323969
Remote Similarity 0.6232 NPC138370
Remote Similarity 0.6224 NPC478183
Remote Similarity 0.622 NPC19692
Remote Similarity 0.622 NPC220151
Remote Similarity 0.6219 NPC248462
Remote Similarity 0.6218 NPC6436
Remote Similarity 0.6218 NPC474492
Remote Similarity 0.6217 NPC474357
Remote Similarity 0.6214 NPC111602
Remote Similarity 0.6214 NPC63199
Remote Similarity 0.6214 NPC102338
Remote Similarity 0.6214 NPC196251
Remote Similarity 0.6214 NPC103119
Remote Similarity 0.6207 NPC159125
Remote Similarity 0.6207 NPC26641
Remote Similarity 0.6202 NPC472113
Remote Similarity 0.6201 NPC22079
Remote Similarity 0.6201 NPC470323
Remote Similarity 0.6199 NPC471192
Remote Similarity 0.6196 NPC110126
Remote Similarity 0.6196 NPC88097
Remote Similarity 0.6195 NPC94752
Remote Similarity 0.619 NPC472116
Remote Similarity 0.6184 NPC472112
Remote Similarity 0.6184 NPC154339
Remote Similarity 0.6183 NPC190296
Remote Similarity 0.6181 NPC477611
Remote Similarity 0.6175 NPC65408
Remote Similarity 0.6175 NPC116555
Remote Similarity 0.6174 NPC200553
Remote Similarity 0.6172 NPC267343
Remote Similarity 0.6169 NPC157583
Remote Similarity 0.6169 NPC240088
Remote Similarity 0.6169 NPC84827
Remote Similarity 0.6169 NPC234987
Remote Similarity 0.6169 NPC145885
Remote Similarity 0.6169 NPC14113
Remote Similarity 0.6169 NPC14325
Remote Similarity 0.6169 NPC473380
Remote Similarity 0.6169 NPC28848
Remote Similarity 0.6165 NPC278434
Remote Similarity 0.6158 NPC472861
Remote Similarity 0.6158 NPC184932
Remote Similarity 0.6154 NPC477979

Drug Structure

External Identifiers

TTD   DIB016183
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   11290583
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  334.04
ALogP  -0.7416
MLogP  2.34
XLogP  2.188
HDA  5
HBD  2
Rotatable Bonds  6
TPSA  75.01
RO5 Violation  0