Drug Information

Drug ID:  NPD3888
Drug Name:  DK-507k
Molecular Formula:  C20H21F2N3O4
Canonical SMILES:  COc1c(N2C[C@H](C3(C2)CC3)N)c(F)cc2c1n(cc(c2=O)C(=O)O)[C@@H]1C[C@@H]1F
Standard InCHI:  InChI=1S/C20H21F2N3O4/c1-29-18-15-9(17(26)10(19(27)28)6-25(15)13-5-11(13)21)4-12(22)16(18)24-7-14(23)20(8-24)2-3-20/h4,6,11,13-14H,2-3,5,7-8,23H2,1H3,(H,27,28)/t11-,13+,14+/m0/s1
Standard InCHIKey:  JYRHGXXQSIPDDP-IACUBPJLSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD3888

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 0.8788 NPC330683
High Similarity 0.8788 NPC329567
Intermediate Similarity 0.7629 NPC292265
Intermediate Similarity 0.7512 NPC316141
Intermediate Similarity 0.75 NPC314659
Intermediate Similarity 0.7453 NPC246140
Intermediate Similarity 0.7453 NPC195787
Intermediate Similarity 0.7452 NPC218733
Intermediate Similarity 0.7452 NPC138615
Intermediate Similarity 0.7452 NPC265642
Intermediate Similarity 0.7452 NPC132874
Intermediate Similarity 0.745 NPC197335
Intermediate Similarity 0.7389 NPC87391
Intermediate Similarity 0.7282 NPC5630
Intermediate Similarity 0.7256 NPC478075
Intermediate Similarity 0.7186 NPC318183
Intermediate Similarity 0.7183 NPC469732
Intermediate Similarity 0.7163 NPC22476
Intermediate Similarity 0.715 NPC1464
Intermediate Similarity 0.7108 NPC270301
Intermediate Similarity 0.7091 NPC119722
Intermediate Similarity 0.7083 NPC87714
Intermediate Similarity 0.7081 NPC203628
Intermediate Similarity 0.7056 NPC257763
Intermediate Similarity 0.7054 NPC222046
Intermediate Similarity 0.7048 NPC115588
Intermediate Similarity 0.704 NPC126556
Intermediate Similarity 0.7028 NPC303214
Intermediate Similarity 0.7023 NPC232600
Intermediate Similarity 0.7005 NPC475147
Intermediate Similarity 0.7 NPC269449
Remote Similarity 0.6963 NPC112937
Remote Similarity 0.6942 NPC116096
Remote Similarity 0.6937 NPC127996
Remote Similarity 0.6936 NPC151171
Remote Similarity 0.69 NPC122886
Remote Similarity 0.69 NPC19175
Remote Similarity 0.6878 NPC475133
Remote Similarity 0.6861 NPC470481
Remote Similarity 0.6861 NPC470482
Remote Similarity 0.686 NPC472163
Remote Similarity 0.6844 NPC234772
Remote Similarity 0.6834 NPC93653
Remote Similarity 0.6814 NPC195636
Remote Similarity 0.6806 NPC100863
Remote Similarity 0.6787 NPC212123
Remote Similarity 0.6784 NPC77777
Remote Similarity 0.678 NPC291173
Remote Similarity 0.678 NPC154922
Remote Similarity 0.6777 NPC21425
Remote Similarity 0.6771 NPC474366
Remote Similarity 0.6769 NPC241392
Remote Similarity 0.6759 NPC41488
Remote Similarity 0.6759 NPC316282
Remote Similarity 0.6756 NPC30749
Remote Similarity 0.6748 NPC8467
Remote Similarity 0.673 NPC262725
Remote Similarity 0.6725 NPC476069
Remote Similarity 0.6723 NPC301501
Remote Similarity 0.6716 NPC293458
Remote Similarity 0.6714 NPC97584
Remote Similarity 0.67 NPC301163
Remote Similarity 0.6696 NPC128476
Remote Similarity 0.6695 NPC471513
Remote Similarity 0.6681 NPC475609
Remote Similarity 0.6681 NPC288110
Remote Similarity 0.6667 NPC477161
Remote Similarity 0.6653 NPC139373
Remote Similarity 0.6652 NPC176113
Remote Similarity 0.6652 NPC189661
Remote Similarity 0.6651 NPC5167
Remote Similarity 0.6651 NPC85613
Remote Similarity 0.6639 NPC469451
Remote Similarity 0.6639 NPC113455
Remote Similarity 0.6638 NPC223242
Remote Similarity 0.6638 NPC184408
Remote Similarity 0.6638 NPC477397
Remote Similarity 0.6637 NPC305542
Remote Similarity 0.6636 NPC474059
Remote Similarity 0.6625 NPC469450
Remote Similarity 0.6623 NPC7560
Remote Similarity 0.6608 NPC114468
Remote Similarity 0.6597 NPC160113
Remote Similarity 0.6597 NPC476220
Remote Similarity 0.659 NPC198401
Remote Similarity 0.6584 NPC329932
Remote Similarity 0.6579 NPC148391
Remote Similarity 0.6571 NPC283810
Remote Similarity 0.657 NPC469452
Remote Similarity 0.6569 NPC299582
Remote Similarity 0.6567 NPC123241
Remote Similarity 0.6557 NPC120239
Remote Similarity 0.6553 NPC13249
Remote Similarity 0.6553 NPC470480
Remote Similarity 0.6542 NPC314702
Remote Similarity 0.6542 NPC14994
Remote Similarity 0.6528 NPC1820
Remote Similarity 0.6525 NPC274640
Remote Similarity 0.652 NPC218303
Remote Similarity 0.6511 NPC476436
Remote Similarity 0.6507 NPC2905
Remote Similarity 0.6502 NPC477395
Remote Similarity 0.6494 NPC87560
Remote Similarity 0.6494 NPC134702
Remote Similarity 0.6493 NPC166169
Remote Similarity 0.6488 NPC476258
Remote Similarity 0.6488 NPC304837
Remote Similarity 0.6483 NPC473458
Remote Similarity 0.6481 NPC45389
Remote Similarity 0.6481 NPC118189
Remote Similarity 0.6481 NPC76478
Remote Similarity 0.6479 NPC302235
Remote Similarity 0.6476 NPC186669
Remote Similarity 0.6473 NPC131977
Remote Similarity 0.6473 NPC163829
Remote Similarity 0.6468 NPC231924
Remote Similarity 0.6463 NPC39500
Remote Similarity 0.646 NPC285192
Remote Similarity 0.6455 NPC161804
Remote Similarity 0.6441 NPC285254
Remote Similarity 0.6434 NPC469722
Remote Similarity 0.6432 NPC144691
Remote Similarity 0.6429 NPC41216
Remote Similarity 0.6425 NPC223595
Remote Similarity 0.6425 NPC33507
Remote Similarity 0.6425 NPC167724
Remote Similarity 0.6425 NPC224970
Remote Similarity 0.6422 NPC182853
Remote Similarity 0.6422 NPC195120
Remote Similarity 0.6415 NPC98416
Remote Similarity 0.6409 NPC170333
Remote Similarity 0.6404 NPC61013
Remote Similarity 0.6404 NPC25961
Remote Similarity 0.64 NPC268077
Remote Similarity 0.64 NPC314223
Remote Similarity 0.6398 NPC127082
Remote Similarity 0.6393 NPC203972
Remote Similarity 0.6391 NPC268223
Remote Similarity 0.6389 NPC473815
Remote Similarity 0.6387 NPC194740
Remote Similarity 0.6383 NPC144452
Remote Similarity 0.6382 NPC208522
Remote Similarity 0.6382 NPC477393
Remote Similarity 0.6377 NPC472115
Remote Similarity 0.6377 NPC472114
Remote Similarity 0.6376 NPC25401
Remote Similarity 0.6375 NPC476429
Remote Similarity 0.6373 NPC36495
Remote Similarity 0.6373 NPC193410
Remote Similarity 0.6372 NPC158551
Remote Similarity 0.6368 NPC118154
Remote Similarity 0.6368 NPC138830
Remote Similarity 0.6368 NPC157983
Remote Similarity 0.6364 NPC469816
Remote Similarity 0.6364 NPC118228
Remote Similarity 0.6364 NPC314817
Remote Similarity 0.6364 NPC469815
Remote Similarity 0.6364 NPC66191
Remote Similarity 0.6364 NPC316297
Remote Similarity 0.6364 NPC243626
Remote Similarity 0.6364 NPC230313
Remote Similarity 0.636 NPC477160
Remote Similarity 0.6356 NPC207971
Remote Similarity 0.6355 NPC159963
Remote Similarity 0.6344 NPC321428
Remote Similarity 0.6341 NPC248117
Remote Similarity 0.634 NPC319645
Remote Similarity 0.6333 NPC73280
Remote Similarity 0.6331 NPC477396
Remote Similarity 0.6329 NPC477394
Remote Similarity 0.6327 NPC148889
Remote Similarity 0.6323 NPC107828
Remote Similarity 0.6323 NPC90358
Remote Similarity 0.631 NPC185172
Remote Similarity 0.6309 NPC471197
Remote Similarity 0.6301 NPC92803
Remote Similarity 0.6298 NPC127362
Remote Similarity 0.6291 NPC99043
Remote Similarity 0.6291 NPC218594
Remote Similarity 0.6287 NPC51388
Remote Similarity 0.6282 NPC471198
Remote Similarity 0.6278 NPC71124
Remote Similarity 0.6276 NPC257851
Remote Similarity 0.6276 NPC43477
Remote Similarity 0.6273 NPC206109
Remote Similarity 0.6273 NPC114039
Remote Similarity 0.6272 NPC198160
Remote Similarity 0.6267 NPC136573
Remote Similarity 0.6267 NPC176371
Remote Similarity 0.6262 NPC70092
Remote Similarity 0.6261 NPC125924
Remote Similarity 0.626 NPC475844
Remote Similarity 0.6256 NPC301292
Remote Similarity 0.6256 NPC133156
Remote Similarity 0.6256 NPC470484
Remote Similarity 0.6256 NPC313112
Remote Similarity 0.6255 NPC288987
Remote Similarity 0.6255 NPC39370
Remote Similarity 0.6255 NPC219397
Remote Similarity 0.6255 NPC67401

Drug Structure

External Identifiers

TTD   DIB004389
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  405.15
ALogP  -1.2293
MLogP  2.67
XLogP  2.045
HDA  6
HBD  2
Rotatable Bonds  9
TPSA  96.1
RO5 Violation  0