Drug Information

Drug ID:  NPD6558
Drug Name:  CKD-516
Molecular Formula:  C26H28N6O5S
Canonical SMILES:  COc1cc(cc(c1OC)OC)C(=O)c1ccc(cc1n1cncn1)c1csc(n1)N=C([C@H](C(C)C)N)O
Standard InCHI:  InChI=1S/C26H28N6O5S/c1-14(2)22(27)25(34)31-26-30-18(11-38-26)15-6-7-17(19(8-15)32-13-28-12-29-32)23(33)16-9-20(35-3)24(37-5)21(10-16)36-4/h6-14,22H,27H2,1-5H3,(H,30,31,34)/t22-/m0/s1
Standard InCHIKey:  UKKRUIXIDCWALA-QFIPXVFZSA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6558

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
Remote Similarity 0.6894 NPC62995
Remote Similarity 0.6564 NPC41982
Remote Similarity 0.6553 NPC132385
Remote Similarity 0.6514 NPC15406
Remote Similarity 0.65 NPC90875
Remote Similarity 0.6493 NPC183537
Remote Similarity 0.6481 NPC270515
Remote Similarity 0.6479 NPC39092
Remote Similarity 0.6464 NPC470889
Remote Similarity 0.6458 NPC51854
Remote Similarity 0.6444 NPC217554
Remote Similarity 0.6439 NPC315822
Remote Similarity 0.6436 NPC77878
Remote Similarity 0.6434 NPC284141
Remote Similarity 0.6434 NPC208522
Remote Similarity 0.6434 NPC124313
Remote Similarity 0.6429 NPC233334
Remote Similarity 0.6424 NPC9729
Remote Similarity 0.6423 NPC54066
Remote Similarity 0.6421 NPC84164
Remote Similarity 0.6421 NPC207283
Remote Similarity 0.6416 NPC74619
Remote Similarity 0.6395 NPC191489
Remote Similarity 0.639 NPC35761
Remote Similarity 0.6382 NPC63109
Remote Similarity 0.6373 NPC11408
Remote Similarity 0.637 NPC303374
Remote Similarity 0.6364 NPC276657
Remote Similarity 0.6357 NPC24019
Remote Similarity 0.6348 NPC472589
Remote Similarity 0.6345 NPC134637
Remote Similarity 0.6321 NPC237978
Remote Similarity 0.6316 NPC101350
Remote Similarity 0.6312 NPC49547
Remote Similarity 0.6309 NPC100734
Remote Similarity 0.6309 NPC315634
Remote Similarity 0.6309 NPC88923
Remote Similarity 0.6308 NPC153467
Remote Similarity 0.63 NPC146976
Remote Similarity 0.6286 NPC74575
Remote Similarity 0.6281 NPC189903
Remote Similarity 0.6281 NPC182907
Remote Similarity 0.6281 NPC235685
Remote Similarity 0.628 NPC472588
Remote Similarity 0.6279 NPC473639
Remote Similarity 0.6272 NPC210296
Remote Similarity 0.6268 NPC308906
Remote Similarity 0.6268 NPC208898
Remote Similarity 0.6268 NPC136924
Remote Similarity 0.6264 NPC236668
Remote Similarity 0.6263 NPC246381
Remote Similarity 0.6246 NPC108342
Remote Similarity 0.6234 NPC207620
Remote Similarity 0.6229 NPC89549
Remote Similarity 0.6222 NPC16249
Remote Similarity 0.6215 NPC169716
Remote Similarity 0.6215 NPC119134
Remote Similarity 0.6211 NPC253675
Remote Similarity 0.6209 NPC74360
Remote Similarity 0.6204 NPC266931
Remote Similarity 0.6201 NPC46970
Remote Similarity 0.62 NPC314056
Remote Similarity 0.6195 NPC216369
Remote Similarity 0.6194 NPC477633
Remote Similarity 0.6182 NPC53534
Remote Similarity 0.6175 NPC22481
Remote Similarity 0.617 NPC257851
Remote Similarity 0.6165 NPC127085
Remote Similarity 0.6164 NPC478011
Remote Similarity 0.6162 NPC193238
Remote Similarity 0.6156 NPC315499
Remote Similarity 0.6156 NPC67401
Remote Similarity 0.6148 NPC210256
Remote Similarity 0.6146 NPC166722
Remote Similarity 0.6144 NPC314176
Remote Similarity 0.6143 NPC63971
Remote Similarity 0.6143 NPC91868
Remote Similarity 0.6143 NPC210434
Remote Similarity 0.6141 NPC284685
Remote Similarity 0.6139 NPC478013
Remote Similarity 0.6138 NPC171393
Remote Similarity 0.6138 NPC295452
Remote Similarity 0.6135 NPC470018
Remote Similarity 0.613 NPC107123
Remote Similarity 0.6129 NPC323969
Remote Similarity 0.6128 NPC478083
Remote Similarity 0.6119 NPC172222
Remote Similarity 0.6117 NPC477806
Remote Similarity 0.6117 NPC477796
Remote Similarity 0.6117 NPC477805
Remote Similarity 0.6117 NPC477795
Remote Similarity 0.6113 NPC157931
Remote Similarity 0.6113 NPC152620
Remote Similarity 0.6111 NPC15801
Remote Similarity 0.6111 NPC77101
Remote Similarity 0.6107 NPC258048
Remote Similarity 0.6106 NPC9482
Remote Similarity 0.6105 NPC160666
Remote Similarity 0.6103 NPC148889
Remote Similarity 0.61 NPC282346
Remote Similarity 0.61 NPC215837
Remote Similarity 0.6096 NPC78609
Remote Similarity 0.6095 NPC470020
Remote Similarity 0.6092 NPC194740
Remote Similarity 0.6092 NPC66777
Remote Similarity 0.6092 NPC471762
Remote Similarity 0.6087 NPC150447
Remote Similarity 0.6087 NPC129897
Remote Similarity 0.6084 NPC207686
Remote Similarity 0.6079 NPC27041
Remote Similarity 0.6078 NPC314254
Remote Similarity 0.6078 NPC313966
Remote Similarity 0.6074 NPC318068
Remote Similarity 0.607 NPC278525
Remote Similarity 0.607 NPC315411
Remote Similarity 0.6067 NPC473833
Remote Similarity 0.6064 NPC122436
Remote Similarity 0.6059 NPC478012
Remote Similarity 0.6055 NPC470022
Remote Similarity 0.605 NPC473317
Remote Similarity 0.6048 NPC475844
Remote Similarity 0.6047 NPC473188
Remote Similarity 0.6045 NPC196449
Remote Similarity 0.6045 NPC314222
Remote Similarity 0.6042 NPC125597
Remote Similarity 0.6042 NPC39370
Remote Similarity 0.604 NPC475301
Remote Similarity 0.604 NPC53255
Remote Similarity 0.604 NPC326930
Remote Similarity 0.604 NPC85879
Remote Similarity 0.6037 NPC470900
Remote Similarity 0.6032 NPC315061
Remote Similarity 0.6028 NPC196718
Remote Similarity 0.6028 NPC473186
Remote Similarity 0.6028 NPC102593
Remote Similarity 0.6027 NPC153400
Remote Similarity 0.6026 NPC328928
Remote Similarity 0.6022 NPC476465
Remote Similarity 0.6021 NPC473187
Remote Similarity 0.602 NPC13603
Remote Similarity 0.602 NPC470042
Remote Similarity 0.6014 NPC41501
Remote Similarity 0.6014 NPC174049
Remote Similarity 0.6007 NPC130570
Remote Similarity 0.6007 NPC188400
Remote Similarity 0.6007 NPC329982
Remote Similarity 0.6 NPC1608
Remote Similarity 0.6 NPC28945
Remote Similarity 0.6 NPC478078
Remote Similarity 0.5993 NPC302807
Remote Similarity 0.5988 NPC179896
Remote Similarity 0.5986 NPC182222
Remote Similarity 0.5981 NPC472789
Remote Similarity 0.5979 NPC274640
Remote Similarity 0.5972 NPC122463
Remote Similarity 0.5972 NPC474192
Remote Similarity 0.5972 NPC475720
Remote Similarity 0.5971 NPC257511
Remote Similarity 0.596 NPC472067
Remote Similarity 0.596 NPC472066
Remote Similarity 0.596 NPC472031
Remote Similarity 0.5957 NPC225279
Remote Similarity 0.5957 NPC242923
Remote Similarity 0.5946 NPC161801
Remote Similarity 0.5946 NPC324619
Remote Similarity 0.5946 NPC475315
Remote Similarity 0.594 NPC181081
Remote Similarity 0.594 NPC137353
Remote Similarity 0.5938 NPC260434
Remote Similarity 0.5938 NPC217176
Remote Similarity 0.5935 NPC219087
Remote Similarity 0.5935 NPC110182
Remote Similarity 0.5935 NPC477634
Remote Similarity 0.5934 NPC475774
Remote Similarity 0.5933 NPC478080
Remote Similarity 0.5927 NPC478006
Remote Similarity 0.5921 NPC471978
Remote Similarity 0.5919 NPC116701
Remote Similarity 0.5918 NPC478081
Remote Similarity 0.5917 NPC115282
Remote Similarity 0.5915 NPC144452
Remote Similarity 0.5915 NPC471979
Remote Similarity 0.5915 NPC315467
Remote Similarity 0.5912 NPC475533
Remote Similarity 0.5911 NPC470017
Remote Similarity 0.5911 NPC295228
Remote Similarity 0.5907 NPC12100
Remote Similarity 0.5906 NPC171787
Remote Similarity 0.5906 NPC165964
Remote Similarity 0.5904 NPC168922
Remote Similarity 0.5903 NPC116622
Remote Similarity 0.59 NPC471015
Remote Similarity 0.59 NPC314882
Remote Similarity 0.5897 NPC255800
Remote Similarity 0.5897 NPC473105
Remote Similarity 0.5897 NPC96584
Remote Similarity 0.5897 NPC279589
Remote Similarity 0.5897 NPC329631
Remote Similarity 0.5897 NPC220852
Remote Similarity 0.5896 NPC478009

Drug Structure

External Identifiers

TTD   DIB016122
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  536.18
ALogP  -0.2311
MLogP  3
XLogP  2.709
HDA  8
HBD  2
Rotatable Bonds  17
TPSA  174.69
RO5 Violation  0