Drug Information

Drug ID:  NPD5908
Drug Name:  
Molecular Formula:  C24H26N6O5
Canonical SMILES:  COC[C@@H](Oc1cc(Oc2ncc(nc2)C(=O)N2CCC2)cc(c1)C(=Nc1ncc(nc1)C)O)C
Standard InCHI:  InChI=1S/C24H26N6O5/c1-15-10-27-21(12-25-15)29-23(31)17-7-18(34-16(2)14-33-3)9-19(8-17)35-22-13-26-20(11-28-22)24(32)30-5-4-6-30/h7-13,16H,4-6,14H2,1-3H3,(H,27,29,31)/t16-/m0/s1
Standard InCHIKey:  FJEJHJINOKKDCW-INIZCTEOSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5908

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 0.704 NPC472434
Remote Similarity 0.6953 NPC472435
Remote Similarity 0.6917 NPC161801
Remote Similarity 0.6873 NPC472436
Remote Similarity 0.6846 NPC54066
Remote Similarity 0.6805 NPC308906
Remote Similarity 0.6793 NPC242923
Remote Similarity 0.6786 NPC99891
Remote Similarity 0.6754 NPC226202
Remote Similarity 0.6734 NPC160666
Remote Similarity 0.6732 NPC316224
Remote Similarity 0.668 NPC186351
Remote Similarity 0.6667 NPC196449
Remote Similarity 0.6667 NPC287208
Remote Similarity 0.6667 NPC26543
Remote Similarity 0.6667 NPC314222
Remote Similarity 0.6641 NPC258048
Remote Similarity 0.6614 NPC141053
Remote Similarity 0.661 NPC329708
Remote Similarity 0.661 NPC274291
Remote Similarity 0.661 NPC118832
Remote Similarity 0.661 NPC47059
Remote Similarity 0.661 NPC165349
Remote Similarity 0.661 NPC264166
Remote Similarity 0.6602 NPC477796
Remote Similarity 0.6602 NPC477795
Remote Similarity 0.6602 NPC477806
Remote Similarity 0.6602 NPC477805
Remote Similarity 0.6598 NPC136924
Remote Similarity 0.6579 NPC152620
Remote Similarity 0.6548 NPC255800
Remote Similarity 0.6548 NPC96584
Remote Similarity 0.654 NPC210256
Remote Similarity 0.654 NPC53534
Remote Similarity 0.6537 NPC291609
Remote Similarity 0.6534 NPC201508
Remote Similarity 0.6532 NPC35761
Remote Similarity 0.6531 NPC315804
Remote Similarity 0.6531 NPC313804
Remote Similarity 0.6523 NPC148889
Remote Similarity 0.6518 NPC46970
Remote Similarity 0.6498 NPC124300
Remote Similarity 0.6496 NPC127085
Remote Similarity 0.649 NPC473822
Remote Similarity 0.649 NPC314270
Remote Similarity 0.6484 NPC471614
Remote Similarity 0.646 NPC219963
Remote Similarity 0.6458 NPC473639
Remote Similarity 0.6458 NPC82548
Remote Similarity 0.6457 NPC182222
Remote Similarity 0.6454 NPC237978
Remote Similarity 0.6443 NPC469554
Remote Similarity 0.6442 NPC215837
Remote Similarity 0.6423 NPC107123
Remote Similarity 0.6423 NPC310618
Remote Similarity 0.6423 NPC197141
Remote Similarity 0.642 NPC26679
Remote Similarity 0.6409 NPC75179
Remote Similarity 0.6408 NPC8022
Remote Similarity 0.6408 NPC470799
Remote Similarity 0.6395 NPC119134
Remote Similarity 0.6393 NPC476287
Remote Similarity 0.6388 NPC266551
Remote Similarity 0.6388 NPC161887
Remote Similarity 0.6386 NPC216612
Remote Similarity 0.6382 NPC12100
Remote Similarity 0.6378 NPC101543
Remote Similarity 0.6377 NPC478045
Remote Similarity 0.6376 NPC20249
Remote Similarity 0.6367 NPC150447
Remote Similarity 0.6357 NPC477586
Remote Similarity 0.6357 NPC477585
Remote Similarity 0.6357 NPC477588
Remote Similarity 0.6357 NPC477590
Remote Similarity 0.6349 NPC316403
Remote Similarity 0.6349 NPC244536
Remote Similarity 0.6346 NPC15406
Remote Similarity 0.6341 NPC288349
Remote Similarity 0.6333 NPC472259
Remote Similarity 0.6331 NPC250178
Remote Similarity 0.6326 NPC67401
Remote Similarity 0.6325 NPC289786
Remote Similarity 0.6324 NPC476994
Remote Similarity 0.6324 NPC476997
Remote Similarity 0.6314 NPC224928
Remote Similarity 0.6314 NPC267928
Remote Similarity 0.6314 NPC196718
Remote Similarity 0.6299 NPC476998
Remote Similarity 0.6299 NPC476996
Remote Similarity 0.6298 NPC280638
Remote Similarity 0.6296 NPC185782
Remote Similarity 0.6296 NPC174758
Remote Similarity 0.6296 NPC328928
Remote Similarity 0.6292 NPC475774
Remote Similarity 0.6292 NPC245816
Remote Similarity 0.6292 NPC476138
Remote Similarity 0.6287 NPC239954
Remote Similarity 0.6279 NPC476995
Remote Similarity 0.6279 NPC477589
Remote Similarity 0.6279 NPC477587
Remote Similarity 0.6274 NPC472068
Remote Similarity 0.627 NPC290689
Remote Similarity 0.6265 NPC90875
Remote Similarity 0.6264 NPC137353
Remote Similarity 0.6264 NPC183537
Remote Similarity 0.626 NPC236668
Remote Similarity 0.6255 NPC198673
Remote Similarity 0.6255 NPC30540
Remote Similarity 0.6255 NPC122463
Remote Similarity 0.625 NPC233334
Remote Similarity 0.625 NPC102593
Remote Similarity 0.6245 NPC103687
Remote Similarity 0.6245 NPC132631
Remote Similarity 0.624 NPC477549
Remote Similarity 0.624 NPC174049
Remote Similarity 0.6239 NPC469390
Remote Similarity 0.6235 NPC146976
Remote Similarity 0.623 NPC174672
Remote Similarity 0.6227 NPC227824
Remote Similarity 0.6226 NPC472066
Remote Similarity 0.6226 NPC472067
Remote Similarity 0.6226 NPC472031
Remote Similarity 0.6226 NPC165964
Remote Similarity 0.6224 NPC469440
Remote Similarity 0.622 NPC257851
Remote Similarity 0.6218 NPC168911
Remote Similarity 0.6218 NPC212213
Remote Similarity 0.6215 NPC17305
Remote Similarity 0.6214 NPC193238
Remote Similarity 0.6211 NPC260434
Remote Similarity 0.6203 NPC473053
Remote Similarity 0.6198 NPC180668
Remote Similarity 0.6198 NPC471013
Remote Similarity 0.6198 NPC148896
Remote Similarity 0.6194 NPC475301
Remote Similarity 0.6194 NPC53255
Remote Similarity 0.6194 NPC326930
Remote Similarity 0.6194 NPC85879
Remote Similarity 0.6192 NPC4071
Remote Similarity 0.6192 NPC476578
Remote Similarity 0.6192 NPC476582
Remote Similarity 0.6185 NPC74619
Remote Similarity 0.6185 NPC478006
Remote Similarity 0.6183 NPC211813
Remote Similarity 0.6173 NPC472111
Remote Similarity 0.6172 NPC115595
Remote Similarity 0.6171 NPC13603
Remote Similarity 0.6168 NPC315467
Remote Similarity 0.6167 NPC19872
Remote Similarity 0.6166 NPC314633
Remote Similarity 0.6165 NPC10904
Remote Similarity 0.6163 NPC329631
Remote Similarity 0.6157 NPC140296
Remote Similarity 0.6157 NPC314882
Remote Similarity 0.6154 NPC203168
Remote Similarity 0.6154 NPC112206
Remote Similarity 0.6154 NPC202605
Remote Similarity 0.6148 NPC476999
Remote Similarity 0.6145 NPC478010
Remote Similarity 0.6145 NPC274982
Remote Similarity 0.6145 NPC478009
Remote Similarity 0.6144 NPC133140
Remote Similarity 0.6144 NPC195268
Remote Similarity 0.6142 NPC473449
Remote Similarity 0.6142 NPC77878
Remote Similarity 0.6138 NPC219664
Remote Similarity 0.6136 NPC124313
Remote Similarity 0.6135 NPC168209
Remote Similarity 0.6135 NPC17565
Remote Similarity 0.6133 NPC314954
Remote Similarity 0.6125 NPC129897
Remote Similarity 0.6122 NPC179896
Remote Similarity 0.6122 NPC308392
Remote Similarity 0.6122 NPC72905
Remote Similarity 0.6121 NPC320394
Remote Similarity 0.6118 NPC79293
Remote Similarity 0.6118 NPC279401
Remote Similarity 0.6117 NPC471978
Remote Similarity 0.6113 NPC58209
Remote Similarity 0.6113 NPC475533
Remote Similarity 0.6111 NPC323969
Remote Similarity 0.6109 NPC469792
Remote Similarity 0.6109 NPC24019
Remote Similarity 0.6109 NPC471979
Remote Similarity 0.6103 NPC473833
Remote Similarity 0.6102 NPC122436
Remote Similarity 0.6102 NPC65277
Remote Similarity 0.6102 NPC322482
Remote Similarity 0.61 NPC172222
Remote Similarity 0.6098 NPC188400
Remote Similarity 0.6094 NPC325683
Remote Similarity 0.6094 NPC42591
Remote Similarity 0.6094 NPC157931
Remote Similarity 0.609 NPC475315
Remote Similarity 0.609 NPC324619
Remote Similarity 0.6085 NPC110741
Remote Similarity 0.6085 NPC21461
Remote Similarity 0.6082 NPC473800
Remote Similarity 0.6082 NPC16249
Remote Similarity 0.6082 NPC56271

Drug Structure

External Identifiers

TTD   DCL000457
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   16039797
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  478.20
ALogP  -0.8892
MLogP  2.89
XLogP  1.751
HDA  9
HBD  1
Rotatable Bonds  14
TPSA  132.15
RO5 Violation  0