Drug Information

Drug ID:  NPD4596
Drug Name:  WCK-1152
Molecular Formula:  C21H26FN3O4
Canonical SMILES:  COc1c(N2CC[C@@H](C(C2)(C)C)N)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1
Standard InCHI:  InChI=1S/C21H26FN3O4/c1-21(2)10-24(7-6-15(21)23)17-14(22)8-12-16(19(17)29-3)25(11-4-5-11)9-13(18(12)26)20(27)28/h8-9,11,15H,4-7,10,23H2,1-3H3,(H,27,28)/t15-/m0/s1
Standard InCHIKey:  PMBHAWNZPPNADR-HNNXBMFYSA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD4596

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 0.9115 NPC329567
High Similarity 0.9115 NPC330683
Intermediate Similarity 0.7926 NPC292265
Intermediate Similarity 0.7635 NPC138615
Intermediate Similarity 0.7635 NPC132874
Intermediate Similarity 0.7635 NPC218733
Intermediate Similarity 0.7635 NPC265642
Intermediate Similarity 0.7633 NPC195787
Intermediate Similarity 0.7633 NPC246140
Intermediate Similarity 0.7429 NPC478075
Intermediate Similarity 0.7371 NPC318183
Intermediate Similarity 0.7356 NPC469732
Intermediate Similarity 0.7321 NPC1464
Intermediate Similarity 0.7313 NPC87391
Intermediate Similarity 0.7291 NPC5630
Intermediate Similarity 0.7264 NPC316141
Intermediate Similarity 0.725 NPC314659
Intermediate Similarity 0.72 NPC197335
Intermediate Similarity 0.7183 NPC212123
Intermediate Similarity 0.7171 NPC22476
Intermediate Similarity 0.7163 NPC474366
Intermediate Similarity 0.7163 NPC269449
Intermediate Similarity 0.7143 NPC30749
Intermediate Similarity 0.7129 NPC112937
Intermediate Similarity 0.7098 NPC93653
Intermediate Similarity 0.7097 NPC119722
Intermediate Similarity 0.7089 NPC87714
Intermediate Similarity 0.7087 NPC203628
Intermediate Similarity 0.7059 NPC222046
Intermediate Similarity 0.7054 NPC19175
Intermediate Similarity 0.7054 NPC115588
Intermediate Similarity 0.7045 NPC126556
Intermediate Similarity 0.7033 NPC303214
Intermediate Similarity 0.7032 NPC176113
Intermediate Similarity 0.703 NPC270301
Intermediate Similarity 0.703 NPC472163
Intermediate Similarity 0.7028 NPC232600
Intermediate Similarity 0.7018 NPC305542
Intermediate Similarity 0.7009 NPC475147
Intermediate Similarity 0.7 NPC8467
Remote Similarity 0.6996 NPC7560
Remote Similarity 0.6986 NPC114468
Remote Similarity 0.6976 NPC262725
Remote Similarity 0.6974 NPC257763
Remote Similarity 0.6968 NPC195636
Remote Similarity 0.6967 NPC100863
Remote Similarity 0.6955 NPC148391
Remote Similarity 0.6947 NPC241392
Remote Similarity 0.6946 NPC116096
Remote Similarity 0.6941 NPC127996
Remote Similarity 0.694 NPC151171
Remote Similarity 0.6937 NPC77777
Remote Similarity 0.6926 NPC291173
Remote Similarity 0.6919 NPC41488
Remote Similarity 0.6916 NPC13249
Remote Similarity 0.6895 NPC218303
Remote Similarity 0.6881 NPC475133
Remote Similarity 0.6878 NPC2905
Remote Similarity 0.6875 NPC476069
Remote Similarity 0.6872 NPC301163
Remote Similarity 0.6867 NPC301501
Remote Similarity 0.6861 NPC134702
Remote Similarity 0.6847 NPC234772
Remote Similarity 0.6844 NPC76478
Remote Similarity 0.6844 NPC118189
Remote Similarity 0.6844 NPC128476
Remote Similarity 0.6842 NPC471513
Remote Similarity 0.683 NPC288110
Remote Similarity 0.6828 NPC122886
Remote Similarity 0.6818 NPC299582
Remote Similarity 0.6802 NPC189661
Remote Similarity 0.6798 NPC127082
Remote Similarity 0.6798 NPC285254
Remote Similarity 0.6797 NPC139373
Remote Similarity 0.6792 NPC170333
Remote Similarity 0.6787 NPC470481
Remote Similarity 0.6787 NPC470482
Remote Similarity 0.6786 NPC182853
Remote Similarity 0.6783 NPC477397
Remote Similarity 0.6783 NPC223242
Remote Similarity 0.6781 NPC154922
Remote Similarity 0.678 NPC469451
Remote Similarity 0.6779 NPC21425
Remote Similarity 0.6766 NPC469450
Remote Similarity 0.6762 NPC1820
Remote Similarity 0.6757 NPC268223
Remote Similarity 0.6743 NPC477161
Remote Similarity 0.6732 NPC5167
Remote Similarity 0.6732 NPC85613
Remote Similarity 0.6723 NPC208522
Remote Similarity 0.6723 NPC329932
Remote Similarity 0.6717 NPC293458
Remote Similarity 0.6715 NPC97584
Remote Similarity 0.6711 NPC87560
Remote Similarity 0.6709 NPC469452
Remote Similarity 0.6699 NPC14994
Remote Similarity 0.6698 NPC203972
Remote Similarity 0.6684 NPC144691
Remote Similarity 0.6682 NPC316282
Remote Similarity 0.6651 NPC206109
Remote Similarity 0.6651 NPC114039
Remote Similarity 0.665 NPC283810
Remote Similarity 0.6639 NPC113455
Remote Similarity 0.6639 NPC477395
Remote Similarity 0.6637 NPC195120
Remote Similarity 0.6635 NPC45389
Remote Similarity 0.6635 NPC474059
Remote Similarity 0.6623 NPC473458
Remote Similarity 0.6621 NPC268077
Remote Similarity 0.6621 NPC133156
Remote Similarity 0.6621 NPC301292
Remote Similarity 0.6621 NPC313112
Remote Similarity 0.661 NPC131977
Remote Similarity 0.6608 NPC475609
Remote Similarity 0.6605 NPC161804
Remote Similarity 0.66 NPC204867
Remote Similarity 0.6596 NPC160113
Remote Similarity 0.6596 NPC476220
Remote Similarity 0.6592 NPC220241
Remote Similarity 0.6592 NPC295479
Remote Similarity 0.6589 NPC469816
Remote Similarity 0.6589 NPC469815
Remote Similarity 0.6584 NPC223595
Remote Similarity 0.6584 NPC167724
Remote Similarity 0.6584 NPC224970
Remote Similarity 0.6584 NPC33507
Remote Similarity 0.6581 NPC49547
Remote Similarity 0.6579 NPC118154
Remote Similarity 0.6579 NPC157983
Remote Similarity 0.6575 NPC41216
Remote Similarity 0.6575 NPC207971
Remote Similarity 0.657 NPC98416
Remote Similarity 0.6569 NPC469722
Remote Similarity 0.6566 NPC123241
Remote Similarity 0.6566 NPC61013
Remote Similarity 0.6564 NPC184408
Remote Similarity 0.6556 NPC120239
Remote Similarity 0.6547 NPC25961
Remote Similarity 0.654 NPC314702
Remote Similarity 0.6535 NPC476569
Remote Similarity 0.6535 NPC127362
Remote Similarity 0.6533 NPC36495
Remote Similarity 0.6533 NPC193410
Remote Similarity 0.653 NPC15987
Remote Similarity 0.6526 NPC25401
Remote Similarity 0.6526 NPC28510
Remote Similarity 0.6515 NPC477393
Remote Similarity 0.6514 NPC138830
Remote Similarity 0.6512 NPC230313
Remote Similarity 0.6509 NPC476436
Remote Similarity 0.6508 NPC319645
Remote Similarity 0.6507 NPC159963
Remote Similarity 0.6502 NPC477160
Remote Similarity 0.65 NPC248117
Remote Similarity 0.6498 NPC71124
Remote Similarity 0.649 NPC166169
Remote Similarity 0.6488 NPC73280
Remote Similarity 0.6486 NPC198160
Remote Similarity 0.6485 NPC476258
Remote Similarity 0.6485 NPC304837
Remote Similarity 0.6481 NPC74575
Remote Similarity 0.6481 NPC125924
Remote Similarity 0.6481 NPC470480
Remote Similarity 0.6473 NPC186669
Remote Similarity 0.6466 NPC231924
Remote Similarity 0.6466 NPC477394
Remote Similarity 0.6461 NPC477396
Remote Similarity 0.646 NPC321166
Remote Similarity 0.6455 NPC288759
Remote Similarity 0.6455 NPC474077
Remote Similarity 0.6453 NPC274640
Remote Similarity 0.6452 NPC470021
Remote Similarity 0.6442 NPC99043
Remote Similarity 0.6442 NPC218594
Remote Similarity 0.6441 NPC158551
Remote Similarity 0.644 NPC43477
Remote Similarity 0.6438 NPC470018
Remote Similarity 0.6437 NPC185172
Remote Similarity 0.6435 NPC198401
Remote Similarity 0.6432 NPC298449
Remote Similarity 0.6429 NPC470317
Remote Similarity 0.6422 NPC234933
Remote Similarity 0.6419 NPC226708
Remote Similarity 0.6417 NPC41501
Remote Similarity 0.6416 NPC116178
Remote Similarity 0.6411 NPC70092
Remote Similarity 0.641 NPC315829
Remote Similarity 0.6409 NPC471489
Remote Similarity 0.6406 NPC470023
Remote Similarity 0.6398 NPC302235
Remote Similarity 0.6396 NPC163829
Remote Similarity 0.6396 NPC314223
Remote Similarity 0.6396 NPC470484
Remote Similarity 0.6393 NPC90358
Remote Similarity 0.6393 NPC5374
Remote Similarity 0.6393 NPC241263
Remote Similarity 0.6393 NPC107828
Remote Similarity 0.6389 NPC470485
Remote Similarity 0.6389 NPC254957
Remote Similarity 0.6388 NPC39500

Drug Structure

External Identifiers

TTD   DIB010008
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  403.19
ALogP  -1.0754
MLogP  2.89
XLogP  2.599
HDA  6
HBD  2
Rotatable Bonds  10
TPSA  96.1
RO5 Violation  0