Drug Information

Drug ID:  NPD7439
Drug Name:  
Molecular Formula:  C30H32N6O2
Canonical SMILES:  CCCCc1nc2ccc(cc2c(=O)n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C(OC)(C)C
Standard InCHI:  InChI=1S/C30H32N6O2/c1-5-6-11-27-31-26-17-16-22(30(2,3)38-4)18-25(26)29(37)36(27)19-20-12-14-21(15-13-20)23-9-7-8-10-24(23)28-32-34-35-33-28/h7-10,12-18H,5-6,11,19H2,1-4H3,(H,32,33,34,35)
Standard InCHIKey:  XZCUIMYYMKTCBA-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7439

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 0.7087 NPC66777
Intermediate Similarity 0.7043 NPC157931
Intermediate Similarity 0.7013 NPC471762
Remote Similarity 0.6923 NPC243850
Remote Similarity 0.6827 NPC474041
Remote Similarity 0.6797 NPC220851
Remote Similarity 0.6776 NPC471196
Remote Similarity 0.6776 NPC471195
Remote Similarity 0.6771 NPC471155
Remote Similarity 0.6761 NPC473815
Remote Similarity 0.6752 NPC257851
Remote Similarity 0.6741 NPC270241
Remote Similarity 0.6731 NPC475607
Remote Similarity 0.6726 NPC471191
Remote Similarity 0.6726 NPC225400
Remote Similarity 0.6725 NPC471197
Remote Similarity 0.6712 NPC295548
Remote Similarity 0.6699 NPC474081
Remote Similarity 0.6696 NPC470786
Remote Similarity 0.6696 NPC472538
Remote Similarity 0.6696 NPC471198
Remote Similarity 0.6696 NPC248601
Remote Similarity 0.6683 NPC475594
Remote Similarity 0.6652 NPC15384
Remote Similarity 0.6652 NPC244425
Remote Similarity 0.6651 NPC198401
Remote Similarity 0.6634 NPC471130
Remote Similarity 0.6623 NPC153980
Remote Similarity 0.6623 NPC6865
Remote Similarity 0.662 NPC21429
Remote Similarity 0.6618 NPC88970
Remote Similarity 0.6593 NPC285192
Remote Similarity 0.6588 NPC475761
Remote Similarity 0.6579 NPC72956
Remote Similarity 0.656 NPC303374
Remote Similarity 0.6558 NPC160381
Remote Similarity 0.6537 NPC471192
Remote Similarity 0.6512 NPC49184
Remote Similarity 0.6495 NPC83214
Remote Similarity 0.6493 NPC84347
Remote Similarity 0.6478 NPC471194
Remote Similarity 0.6478 NPC471193
Remote Similarity 0.6471 NPC472539
Remote Similarity 0.6471 NPC472540
Remote Similarity 0.6471 NPC470787
Remote Similarity 0.6441 NPC472542
Remote Similarity 0.6441 NPC472541
Remote Similarity 0.644 NPC207428
Remote Similarity 0.6405 NPC329631
Remote Similarity 0.6404 NPC295021
Remote Similarity 0.6402 NPC74575
Remote Similarity 0.64 NPC471944
Remote Similarity 0.6398 NPC307640
Remote Similarity 0.6384 NPC106118
Remote Similarity 0.6364 NPC49547
Remote Similarity 0.6349 NPC116622
Remote Similarity 0.6341 NPC84317
Remote Similarity 0.634 NPC300299
Remote Similarity 0.6332 NPC16249
Remote Similarity 0.6326 NPC88110
Remote Similarity 0.6304 NPC100573
Remote Similarity 0.6304 NPC207873
Remote Similarity 0.6298 NPC313327
Remote Similarity 0.6295 NPC471199
Remote Similarity 0.6294 NPC207554
Remote Similarity 0.6287 NPC323969
Remote Similarity 0.6281 NPC308197
Remote Similarity 0.628 NPC154478
Remote Similarity 0.6275 NPC471583
Remote Similarity 0.6275 NPC471782
Remote Similarity 0.6269 NPC324445
Remote Similarity 0.6266 NPC478078
Remote Similarity 0.6263 NPC2823
Remote Similarity 0.6262 NPC56618
Remote Similarity 0.6261 NPC280799
Remote Similarity 0.6256 NPC150308
Remote Similarity 0.6255 NPC62995
Remote Similarity 0.625 NPC470020
Remote Similarity 0.625 NPC475685
Remote Similarity 0.625 NPC473449
Remote Similarity 0.6245 NPC39370
Remote Similarity 0.6235 NPC278540
Remote Similarity 0.6233 NPC473178
Remote Similarity 0.623 NPC473186
Remote Similarity 0.6224 NPC470018
Remote Similarity 0.622 NPC477549
Remote Similarity 0.621 NPC282103
Remote Similarity 0.621 NPC322621
Remote Similarity 0.6207 NPC242000
Remote Similarity 0.619 NPC189116
Remote Similarity 0.619 NPC308943
Remote Similarity 0.6186 NPC471743
Remote Similarity 0.6182 NPC135601
Remote Similarity 0.6182 NPC17273
Remote Similarity 0.6182 NPC141612
Remote Similarity 0.6179 NPC253675
Remote Similarity 0.6175 NPC208522
Remote Similarity 0.617 NPC31700
Remote Similarity 0.6167 NPC5374
Remote Similarity 0.6166 NPC270515
Remote Similarity 0.616 NPC72905
Remote Similarity 0.6148 NPC478083
Remote Similarity 0.6147 NPC45190
Remote Similarity 0.6147 NPC300156
Remote Similarity 0.6144 NPC55470
Remote Similarity 0.6143 NPC138370
Remote Similarity 0.6143 NPC92803
Remote Similarity 0.6136 NPC473189
Remote Similarity 0.6136 NPC133003
Remote Similarity 0.6133 NPC220151
Remote Similarity 0.6133 NPC19692
Remote Similarity 0.6129 NPC470022
Remote Similarity 0.6126 NPC18890
Remote Similarity 0.6126 NPC221873
Remote Similarity 0.6125 NPC198503
Remote Similarity 0.6121 NPC4687
Remote Similarity 0.6121 NPC249583
Remote Similarity 0.6121 NPC355
Remote Similarity 0.6117 NPC117032
Remote Similarity 0.6116 NPC245756
Remote Similarity 0.6113 NPC170751
Remote Similarity 0.6111 NPC471304
Remote Similarity 0.6111 NPC311451
Remote Similarity 0.6104 NPC132539
Remote Similarity 0.61 NPC477788
Remote Similarity 0.61 NPC210434
Remote Similarity 0.6094 NPC39679
Remote Similarity 0.6089 NPC473187
Remote Similarity 0.6087 NPC295898
Remote Similarity 0.6085 NPC299582
Remote Similarity 0.6083 NPC14325
Remote Similarity 0.6083 NPC28848
Remote Similarity 0.6081 NPC473177
Remote Similarity 0.6079 NPC470021
Remote Similarity 0.6076 NPC477979
Remote Similarity 0.6076 NPC4421
Remote Similarity 0.6071 NPC142385
Remote Similarity 0.6068 NPC284102
Remote Similarity 0.6067 NPC473089
Remote Similarity 0.6067 NPC75600
Remote Similarity 0.6067 NPC212768
Remote Similarity 0.6067 NPC6576
Remote Similarity 0.6067 NPC158020
Remote Similarity 0.6067 NPC473115
Remote Similarity 0.6066 NPC293458
Remote Similarity 0.6065 NPC470548
Remote Similarity 0.6063 NPC107836
Remote Similarity 0.6058 NPC114808
Remote Similarity 0.6057 NPC474688
Remote Similarity 0.6055 NPC67401
Remote Similarity 0.6054 NPC473666
Remote Similarity 0.6053 NPC474916
Remote Similarity 0.6053 NPC71124
Remote Similarity 0.605 NPC322064
Remote Similarity 0.6041 NPC194740
Remote Similarity 0.6041 NPC311906
Remote Similarity 0.6038 NPC138293
Remote Similarity 0.6038 NPC113056
Remote Similarity 0.6036 NPC311858
Remote Similarity 0.6035 NPC245916
Remote Similarity 0.6035 NPC472116
Remote Similarity 0.6034 NPC327592
Remote Similarity 0.6033 NPC144452
Remote Similarity 0.6027 NPC329858
Remote Similarity 0.6027 NPC314333
Remote Similarity 0.6027 NPC324091
Remote Similarity 0.6026 NPC32200
Remote Similarity 0.6026 NPC90185
Remote Similarity 0.6026 NPC470280
Remote Similarity 0.6019 NPC191310
Remote Similarity 0.6018 NPC258480
Remote Similarity 0.6017 NPC9894
Remote Similarity 0.6017 NPC87413
Remote Similarity 0.6017 NPC225279
Remote Similarity 0.6016 NPC24019
Remote Similarity 0.6016 NPC278525
Remote Similarity 0.6009 NPC313345
Remote Similarity 0.6009 NPC317373
Remote Similarity 0.6009 NPC315638
Remote Similarity 0.6009 NPC314855
Remote Similarity 0.6009 NPC313796
Remote Similarity 0.6008 NPC22481
Remote Similarity 0.6008 NPC322482
Remote Similarity 0.6008 NPC51388
Remote Similarity 0.6008 NPC244543
Remote Similarity 0.6008 NPC329982
Remote Similarity 0.6 NPC199851
Remote Similarity 0.6 NPC294909
Remote Similarity 0.6 NPC254240
Remote Similarity 0.6 NPC123241
Remote Similarity 0.6 NPC122968
Remote Similarity 0.6 NPC254798
Remote Similarity 0.6 NPC471943
Remote Similarity 0.6 NPC228377
Remote Similarity 0.6 NPC270301
Remote Similarity 0.6 NPC477787
Remote Similarity 0.6 NPC96321
Remote Similarity 0.6 NPC312870
Remote Similarity 0.6 NPC128265
Remote Similarity 0.6 NPC473041

Drug Structure

External Identifiers

TTD   DIB016149
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  508.26
ALogP  -0.9565
MLogP  3.88
XLogP  8.762
HDA  8
HBD  1
Rotatable Bonds  13
TPSA  96.36
RO5 Violation  1