Drug Information

Drug ID:  NPD6450
Drug Name:  Mgcd-265
Molecular Formula:  C26H20FN5O2S2
Canonical SMILES:  SC(=Nc1ccc(c(c1)F)Oc1ccnc2c1sc(c2)c1ncn(c1)C)N=C(Cc1ccccc1)O
Standard InCHI:  InChI=1S/C26H20FN5O2S2/c1-32-14-20(29-15-32)23-13-19-25(36-23)22(9-10-28-19)34-21-8-7-17(12-18(21)27)30-26(35)31-24(33)11-16-5-3-2-4-6-16/h2-10,12-15H,11H2,1H3,(H2,30,31,33,35)
Standard InCHIKey:  UFICVEHDQUKCEA-UHFFFAOYSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD6450

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 0.7695 NPC39092
Intermediate Similarity 0.7342 NPC134079
Intermediate Similarity 0.7265 NPC242923
Intermediate Similarity 0.7175 NPC206251
Intermediate Similarity 0.7175 NPC74382
Intermediate Similarity 0.7161 NPC471603
Remote Similarity 0.6991 NPC224327
Remote Similarity 0.6983 NPC308906
Remote Similarity 0.6976 NPC160666
Remote Similarity 0.6939 NPC130570
Remote Similarity 0.6917 NPC471614
Remote Similarity 0.6906 NPC222592
Remote Similarity 0.6906 NPC168486
Remote Similarity 0.6902 NPC316756
Remote Similarity 0.6877 NPC30540
Remote Similarity 0.6853 NPC267928
Remote Similarity 0.6844 NPC193267
Remote Similarity 0.6844 NPC213530
Remote Similarity 0.6842 NPC472289
Remote Similarity 0.6836 NPC477795
Remote Similarity 0.6836 NPC477805
Remote Similarity 0.6836 NPC477796
Remote Similarity 0.6836 NPC477806
Remote Similarity 0.6827 NPC314954
Remote Similarity 0.6818 NPC41982
Remote Similarity 0.6815 NPC153467
Remote Similarity 0.678 NPC150447
Remote Similarity 0.6778 NPC82548
Remote Similarity 0.6778 NPC287208
Remote Similarity 0.675 NPC174672
Remote Similarity 0.6737 NPC469308
Remote Similarity 0.6722 NPC167860
Remote Similarity 0.6722 NPC123976
Remote Similarity 0.672 NPC187145
Remote Similarity 0.6719 NPC141053
Remote Similarity 0.6712 NPC14651
Remote Similarity 0.6712 NPC121658
Remote Similarity 0.6695 NPC19872
Remote Similarity 0.6695 NPC280638
Remote Similarity 0.6695 NPC176538
Remote Similarity 0.6681 NPC475774
Remote Similarity 0.668 NPC174758
Remote Similarity 0.6667 NPC476518
Remote Similarity 0.6667 NPC295452
Remote Similarity 0.6667 NPC171393
Remote Similarity 0.6653 NPC475070
Remote Similarity 0.6653 NPC310118
Remote Similarity 0.6652 NPC161887
Remote Similarity 0.6652 NPC219963
Remote Similarity 0.6652 NPC266551
Remote Similarity 0.6641 NPC472031
Remote Similarity 0.6641 NPC472067
Remote Similarity 0.6641 NPC472066
Remote Similarity 0.6627 NPC315822
Remote Similarity 0.6626 NPC304926
Remote Similarity 0.6626 NPC476041
Remote Similarity 0.6614 NPC101543
Remote Similarity 0.6614 NPC469554
Remote Similarity 0.6597 NPC232727
Remote Similarity 0.6573 NPC250178
Remote Similarity 0.6565 NPC472068
Remote Similarity 0.6556 NPC472111
Remote Similarity 0.6553 NPC56271
Remote Similarity 0.6552 NPC472434
Remote Similarity 0.6548 NPC132631
Remote Similarity 0.6548 NPC103687
Remote Similarity 0.6542 NPC223427
Remote Similarity 0.6538 NPC324149
Remote Similarity 0.6537 NPC295228
Remote Similarity 0.6533 NPC111624
Remote Similarity 0.6522 NPC110151
Remote Similarity 0.6518 NPC274982
Remote Similarity 0.6516 NPC5145
Remote Similarity 0.6515 NPC285558
Remote Similarity 0.65 NPC211813
Remote Similarity 0.6492 NPC12100
Remote Similarity 0.6485 NPC121772
Remote Similarity 0.6485 NPC315957
Remote Similarity 0.6475 NPC469589
Remote Similarity 0.6473 NPC200836
Remote Similarity 0.6471 NPC25899
Remote Similarity 0.6471 NPC115595
Remote Similarity 0.6463 NPC26679
Remote Similarity 0.6454 NPC60621
Remote Similarity 0.6452 NPC8022
Remote Similarity 0.6452 NPC470799
Remote Similarity 0.6446 NPC118832
Remote Similarity 0.6446 NPC47059
Remote Similarity 0.6446 NPC165349
Remote Similarity 0.6446 NPC274291
Remote Similarity 0.6446 NPC264166
Remote Similarity 0.6446 NPC329708
Remote Similarity 0.6444 NPC187558
Remote Similarity 0.6441 NPC84853
Remote Similarity 0.6441 NPC177404
Remote Similarity 0.6441 NPC307963
Remote Similarity 0.6437 NPC99891
Remote Similarity 0.6437 NPC476287
Remote Similarity 0.6435 NPC144114
Remote Similarity 0.6435 NPC477891
Remote Similarity 0.6434 NPC476465
Remote Similarity 0.6423 NPC208284
Remote Similarity 0.6422 NPC20249
Remote Similarity 0.6408 NPC185782
Remote Similarity 0.6407 NPC74619
Remote Similarity 0.6405 NPC476138
Remote Similarity 0.6405 NPC245816
Remote Similarity 0.6405 NPC53144
Remote Similarity 0.6402 NPC239954
Remote Similarity 0.6397 NPC112206
Remote Similarity 0.6397 NPC202605
Remote Similarity 0.6391 NPC26543
Remote Similarity 0.6386 NPC170114
Remote Similarity 0.6382 NPC113369
Remote Similarity 0.6382 NPC290689
Remote Similarity 0.6379 NPC36229
Remote Similarity 0.6379 NPC476581
Remote Similarity 0.6379 NPC470500
Remote Similarity 0.6379 NPC16452
Remote Similarity 0.6375 NPC18487
Remote Similarity 0.6372 NPC164664
Remote Similarity 0.6371 NPC198673
Remote Similarity 0.6371 NPC226202
Remote Similarity 0.6368 NPC48192
Remote Similarity 0.636 NPC317054
Remote Similarity 0.636 NPC101350
Remote Similarity 0.6356 NPC92111
Remote Similarity 0.6353 NPC2497
Remote Similarity 0.6353 NPC91868
Remote Similarity 0.6353 NPC63971
Remote Similarity 0.6352 NPC49051
Remote Similarity 0.6347 NPC472436
Remote Similarity 0.6345 NPC470549
Remote Similarity 0.6333 NPC168911
Remote Similarity 0.6331 NPC96405
Remote Similarity 0.6331 NPC171409
Remote Similarity 0.6331 NPC202768
Remote Similarity 0.6331 NPC472098
Remote Similarity 0.6331 NPC53069
Remote Similarity 0.6331 NPC296482
Remote Similarity 0.6328 NPC107160
Remote Similarity 0.6324 NPC17305
Remote Similarity 0.6322 NPC235685
Remote Similarity 0.6318 NPC251090
Remote Similarity 0.6316 NPC208060
Remote Similarity 0.6314 NPC76748
Remote Similarity 0.631 NPC63109
Remote Similarity 0.6307 NPC476582
Remote Similarity 0.6307 NPC4071
Remote Similarity 0.6307 NPC476578
Remote Similarity 0.6306 NPC26850
Remote Similarity 0.6305 NPC266931
Remote Similarity 0.6296 NPC472435
Remote Similarity 0.6289 NPC60006
Remote Similarity 0.6286 NPC476121
Remote Similarity 0.6286 NPC476124
Remote Similarity 0.6281 NPC477019
Remote Similarity 0.6274 NPC477861
Remote Similarity 0.6271 NPC296527
Remote Similarity 0.6269 NPC180504
Remote Similarity 0.6266 NPC212213
Remote Similarity 0.6261 NPC195268
Remote Similarity 0.6261 NPC133140
Remote Similarity 0.626 NPC313189
Remote Similarity 0.626 NPC135549
Remote Similarity 0.6255 NPC21461
Remote Similarity 0.6255 NPC31930
Remote Similarity 0.625 NPC85273
Remote Similarity 0.625 NPC249662
Remote Similarity 0.6245 NPC24802
Remote Similarity 0.624 NPC471080
Remote Similarity 0.624 NPC287437
Remote Similarity 0.624 NPC469592
Remote Similarity 0.6234 NPC283152
Remote Similarity 0.6229 NPC66083
Remote Similarity 0.6226 NPC214980
Remote Similarity 0.6224 NPC477633
Remote Similarity 0.6207 NPC470889
Remote Similarity 0.6203 NPC110741
Remote Similarity 0.6202 NPC6215
Remote Similarity 0.6201 NPC476686
Remote Similarity 0.6201 NPC476688
Remote Similarity 0.6201 NPC105758
Remote Similarity 0.6192 NPC99666
Remote Similarity 0.619 NPC288943
Remote Similarity 0.6187 NPC245348
Remote Similarity 0.6185 NPC11464
Remote Similarity 0.6184 NPC278874
Remote Similarity 0.6179 NPC257511
Remote Similarity 0.6178 NPC285635
Remote Similarity 0.6175 NPC282247
Remote Similarity 0.6173 NPC314056
Remote Similarity 0.6173 NPC476167
Remote Similarity 0.6171 NPC26872
Remote Similarity 0.6169 NPC470931
Remote Similarity 0.6167 NPC289786
Remote Similarity 0.6167 NPC471178
Remote Similarity 0.616 NPC254762
Remote Similarity 0.6157 NPC477533
Remote Similarity 0.6154 NPC470164

Drug Structure

External Identifiers

TTD   DNCL002525
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   24901704
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  517.10
ALogP  1.4028
MLogP  3.22
XLogP  6.78
HDA  6
HBD  1
Rotatable Bonds  11
TPSA  151.93
RO5 Violation  1