Drug Information

Drug ID:  NPD7000
Drug Name:  
Molecular Formula:  C28H28N4O2
Canonical SMILES:  CN(C[C@H]1CCn2c(C1)c(C1=C(C(=NC1=O)O)c1cn(c3c1cccc3)C)c1c2cccc1)C
Standard InCHI:  InChI=1S/C28H28N4O2/c1-30(2)15-17-12-13-32-22-11-7-5-9-19(22)24(23(32)14-17)26-25(27(33)29-28(26)34)20-16-31(3)21-10-6-4-8-18(20)21/h4-11,16-17H,12-15H2,1-3H3,(H,29,33,34)/t17-/m0/s1
Standard InCHIKey:  FXGHOAZJQNLNFD-KRWDZBQOSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7000

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
High Similarity 0.9076 NPC131887
Intermediate Similarity 0.849 NPC476073
Intermediate Similarity 0.8377 NPC67288
Intermediate Similarity 0.8325 NPC227582
Intermediate Similarity 0.8306 NPC248462
Intermediate Similarity 0.8267 NPC264285
Intermediate Similarity 0.8251 NPC64436
Intermediate Similarity 0.8196 NPC252338
Intermediate Similarity 0.8112 NPC57398
Intermediate Similarity 0.8107 NPC16352
Intermediate Similarity 0.8093 NPC474916
Intermediate Similarity 0.797 NPC82370
Intermediate Similarity 0.7959 NPC74413
Intermediate Similarity 0.7958 NPC321708
Intermediate Similarity 0.7929 NPC260900
Intermediate Similarity 0.7861 NPC111275
Intermediate Similarity 0.7853 NPC478077
Intermediate Similarity 0.7853 NPC62749
Intermediate Similarity 0.7839 NPC328318
Intermediate Similarity 0.7839 NPC328596
Intermediate Similarity 0.7831 NPC113626
Intermediate Similarity 0.781 NPC229893
Intermediate Similarity 0.7789 NPC300183
Intermediate Similarity 0.7784 NPC117244
Intermediate Similarity 0.7784 NPC473763
Intermediate Similarity 0.7778 NPC15840
Intermediate Similarity 0.7778 NPC472285
Intermediate Similarity 0.7773 NPC476818
Intermediate Similarity 0.7772 NPC56233
Intermediate Similarity 0.7749 NPC472119
Intermediate Similarity 0.7735 NPC129721
Intermediate Similarity 0.7723 NPC317373
Intermediate Similarity 0.7718 NPC282247
Intermediate Similarity 0.7708 NPC99939
Intermediate Similarity 0.7708 NPC308931
Intermediate Similarity 0.7708 NPC15102
Intermediate Similarity 0.7696 NPC159125
Intermediate Similarity 0.7685 NPC54420
Intermediate Similarity 0.7681 NPC474412
Intermediate Similarity 0.7673 NPC327592
Intermediate Similarity 0.7672 NPC234987
Intermediate Similarity 0.7672 NPC59269
Intermediate Similarity 0.7667 NPC276657
Intermediate Similarity 0.7662 NPC211813
Intermediate Similarity 0.7661 NPC285343
Intermediate Similarity 0.766 NPC469938
Intermediate Similarity 0.7656 NPC473310
Intermediate Similarity 0.7644 NPC36405
Intermediate Similarity 0.7633 NPC31700
Intermediate Similarity 0.7629 NPC17059
Intermediate Similarity 0.7624 NPC98715
Intermediate Similarity 0.7624 NPC200836
Intermediate Similarity 0.7617 NPC476491
Intermediate Similarity 0.761 NPC162860
Intermediate Similarity 0.7604 NPC220852
Intermediate Similarity 0.7602 NPC476460
Intermediate Similarity 0.7596 NPC478157
Intermediate Similarity 0.7592 NPC24864
Intermediate Similarity 0.759 NPC213629
Intermediate Similarity 0.7577 NPC94752
Intermediate Similarity 0.7576 NPC195239
Intermediate Similarity 0.7576 NPC157828
Intermediate Similarity 0.7571 NPC477714
Intermediate Similarity 0.7568 NPC478182
Intermediate Similarity 0.7551 NPC83111
Intermediate Similarity 0.755 NPC212213
Intermediate Similarity 0.755 NPC149708
Intermediate Similarity 0.755 NPC171317
Intermediate Similarity 0.7549 NPC238457
Intermediate Similarity 0.7538 NPC11445
Intermediate Similarity 0.7538 NPC472323
Intermediate Similarity 0.7537 NPC317701
Intermediate Similarity 0.7537 NPC53144
Intermediate Similarity 0.7525 NPC267343
Intermediate Similarity 0.7524 NPC271862
Intermediate Similarity 0.7512 NPC46225
Intermediate Similarity 0.7512 NPC53344
Intermediate Similarity 0.7512 NPC225821
Intermediate Similarity 0.75 NPC28945
Intermediate Similarity 0.75 NPC92796
Intermediate Similarity 0.75 NPC151976
Intermediate Similarity 0.75 NPC87856
Intermediate Similarity 0.75 NPC135141
Intermediate Similarity 0.7489 NPC325976
Intermediate Similarity 0.7487 NPC66210
Intermediate Similarity 0.7477 NPC207686
Intermediate Similarity 0.7476 NPC204491
Intermediate Similarity 0.7476 NPC203614
Intermediate Similarity 0.7476 NPC127677
Intermediate Similarity 0.7476 NPC258062
Intermediate Similarity 0.7474 NPC258480
Intermediate Similarity 0.7474 NPC228835
Intermediate Similarity 0.7465 NPC326363
Intermediate Similarity 0.7465 NPC470730
Intermediate Similarity 0.7465 NPC470729
Intermediate Similarity 0.7465 NPC477175
Intermediate Similarity 0.7465 NPC477176
Intermediate Similarity 0.7464 NPC267965
Intermediate Similarity 0.7464 NPC317752
Intermediate Similarity 0.7462 NPC154339
Intermediate Similarity 0.7455 NPC78609
Intermediate Similarity 0.7449 NPC278434
Intermediate Similarity 0.7448 NPC213468
Intermediate Similarity 0.7448 NPC55772
Intermediate Similarity 0.7447 NPC78020
Intermediate Similarity 0.7443 NPC70155
Intermediate Similarity 0.7441 NPC477715
Intermediate Similarity 0.744 NPC478158
Intermediate Similarity 0.7437 NPC304203
Intermediate Similarity 0.7435 NPC267885
Intermediate Similarity 0.7431 NPC475969
Intermediate Similarity 0.7431 NPC475859
Intermediate Similarity 0.7431 NPC477177
Intermediate Similarity 0.7431 NPC474877
Intermediate Similarity 0.7429 NPC237740
Intermediate Similarity 0.7426 NPC81535
Intermediate Similarity 0.7426 NPC293917
Intermediate Similarity 0.7423 NPC143533
Intermediate Similarity 0.7421 NPC15801
Intermediate Similarity 0.7418 NPC272174
Intermediate Similarity 0.7416 NPC318299
Intermediate Similarity 0.7416 NPC75634
Intermediate Similarity 0.7415 NPC473376
Intermediate Similarity 0.7409 NPC91179
Intermediate Similarity 0.7405 NPC293487
Intermediate Similarity 0.7402 NPC193761
Intermediate Similarity 0.7397 NPC165743
Intermediate Similarity 0.7397 NPC63031
Intermediate Similarity 0.7396 NPC157583
Intermediate Similarity 0.7394 NPC114637
Intermediate Similarity 0.7393 NPC132211
Intermediate Similarity 0.7389 NPC213308
Intermediate Similarity 0.7385 NPC472294
Intermediate Similarity 0.7383 NPC474896
Intermediate Similarity 0.7382 NPC149155
Intermediate Similarity 0.7382 NPC203468
Intermediate Similarity 0.7382 NPC139763
Intermediate Similarity 0.7382 NPC469529
Intermediate Similarity 0.7382 NPC110500
Intermediate Similarity 0.7376 NPC239954
Intermediate Similarity 0.7376 NPC102008
Intermediate Similarity 0.7368 NPC158129
Intermediate Similarity 0.7364 NPC63279
Intermediate Similarity 0.7363 NPC245916
Intermediate Similarity 0.7363 NPC472116
Intermediate Similarity 0.7358 NPC126709
Intermediate Similarity 0.7358 NPC476041
Intermediate Similarity 0.7358 NPC248041
Intermediate Similarity 0.7358 NPC304926
Intermediate Similarity 0.7354 NPC63751
Intermediate Similarity 0.7353 NPC471944
Intermediate Similarity 0.735 NPC198673
Intermediate Similarity 0.7349 NPC31097
Intermediate Similarity 0.7347 NPC79062
Intermediate Similarity 0.7347 NPC472107
Intermediate Similarity 0.7347 NPC282103
Intermediate Similarity 0.7344 NPC150048
Intermediate Similarity 0.7344 NPC203754
Intermediate Similarity 0.7339 NPC33949
Intermediate Similarity 0.7333 NPC6865
Intermediate Similarity 0.7333 NPC153980
Intermediate Similarity 0.733 NPC297642
Intermediate Similarity 0.733 NPC475070
Intermediate Similarity 0.7326 NPC194881
Intermediate Similarity 0.7324 NPC281049
Intermediate Similarity 0.7323 NPC175474
Intermediate Similarity 0.7321 NPC85273
Intermediate Similarity 0.732 NPC271792
Intermediate Similarity 0.7313 NPC107836
Intermediate Similarity 0.731 NPC315555
Intermediate Similarity 0.731 NPC235684
Intermediate Similarity 0.7306 NPC145885
Intermediate Similarity 0.7306 NPC326575
Intermediate Similarity 0.7306 NPC84827
Intermediate Similarity 0.7306 NPC14113
Intermediate Similarity 0.7302 NPC49954
Intermediate Similarity 0.7302 NPC160105
Intermediate Similarity 0.7302 NPC474561
Intermediate Similarity 0.7302 NPC478183
Intermediate Similarity 0.73 NPC471386
Intermediate Similarity 0.7299 NPC234078
Intermediate Similarity 0.7299 NPC221100
Intermediate Similarity 0.7297 NPC477549
Intermediate Similarity 0.7291 NPC168911
Intermediate Similarity 0.7287 NPC478184
Intermediate Similarity 0.7286 NPC72956
Intermediate Similarity 0.7286 NPC95783
Intermediate Similarity 0.7282 NPC475774
Intermediate Similarity 0.7282 NPC71037
Intermediate Similarity 0.7277 NPC27041
Intermediate Similarity 0.7273 NPC131718
Intermediate Similarity 0.7273 NPC61038
Intermediate Similarity 0.7269 NPC178858
Intermediate Similarity 0.7268 NPC11126
Intermediate Similarity 0.7268 NPC283219
Intermediate Similarity 0.7264 NPC326422
Intermediate Similarity 0.726 NPC473362
Intermediate Similarity 0.726 NPC156003
Intermediate Similarity 0.726 NPC166492
Intermediate Similarity 0.7259 NPC62510

Drug Structure

External Identifiers

TTD   DNC010627
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   127757
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  452.22
ALogP  -0.9367
MLogP  3.88
XLogP  5.018
HDA  6
HBD  1
Rotatable Bonds  8
TPSA  62.76
RO5 Violation  1