Drug Information

Drug ID:  NPD7944
Drug Name:  FR-113680
Molecular Formula:  C35H39N5O6
Canonical SMILES:  O=Cn1cc(c2c1cccc2)C[C@H](C(=N[C@H](C(=O)N(Cc1ccccc1)C)Cc1ccccc1)O)N=C([C@H]([C@H](O)C)N=C(O)C)O
Standard InCHI:  InChI=1S/C35H39N5O6/c1-23(42)32(36-24(2)43)34(45)37-29(19-27-21-40(22-41)31-17-11-10-16-28(27)31)33(44)38-30(18-25-12-6-4-7-13-25)35(46)39(3)20-26-14-8-5-9-15-26/h4-17,21-23,29-30,32,42H,18-20H2,1-3H3,(H,36,43)(H,37,45)(H,38,44)/t23-,29-,30+,32+/m1/s1
Standard InCHIKey:  WMFBGXXJQTWHFB-VOQLAZDYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7944

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 0.8944 NPC117244
High Similarity 0.8944 NPC473763
High Similarity 0.8756 NPC478157
High Similarity 0.8691 NPC478158
High Similarity 0.8691 NPC162860
High Similarity 0.8653 NPC75634
High Similarity 0.8586 NPC54420
High Similarity 0.8528 NPC281049
Intermediate Similarity 0.8427 NPC469938
Intermediate Similarity 0.8421 NPC475506
Intermediate Similarity 0.8415 NPC94752
Intermediate Similarity 0.8377 NPC476874
Intermediate Similarity 0.8377 NPC155143
Intermediate Similarity 0.8324 NPC213629
Intermediate Similarity 0.8263 NPC473640
Intermediate Similarity 0.8223 NPC320968
Intermediate Similarity 0.822 NPC100321
Intermediate Similarity 0.8214 NPC107077
Intermediate Similarity 0.8214 NPC223791
Intermediate Similarity 0.8187 NPC248462
Intermediate Similarity 0.8168 NPC171317
Intermediate Similarity 0.8159 NPC477714
Intermediate Similarity 0.8142 NPC15840
Intermediate Similarity 0.8141 NPC54744
Intermediate Similarity 0.8132 NPC64436
Intermediate Similarity 0.8112 NPC323927
Intermediate Similarity 0.8109 NPC477715
Intermediate Similarity 0.8108 NPC228835
Intermediate Similarity 0.8093 NPC193761
Intermediate Similarity 0.809 NPC31385
Intermediate Similarity 0.809 NPC110602
Intermediate Similarity 0.809 NPC75726
Intermediate Similarity 0.8075 NPC17059
Intermediate Similarity 0.8057 NPC285343
Intermediate Similarity 0.8032 NPC321708
Intermediate Similarity 0.801 NPC473376
Intermediate Similarity 0.7989 NPC11126
Intermediate Similarity 0.7979 NPC472323
Intermediate Similarity 0.7979 NPC149708
Intermediate Similarity 0.7972 NPC28945
Intermediate Similarity 0.7971 NPC319232
Intermediate Similarity 0.7971 NPC24370
Intermediate Similarity 0.7947 NPC243716
Intermediate Similarity 0.7938 NPC293917
Intermediate Similarity 0.7926 NPC235684
Intermediate Similarity 0.7925 NPC478028
Intermediate Similarity 0.7915 NPC220852
Intermediate Similarity 0.7914 NPC165495
Intermediate Similarity 0.7903 NPC113626
Intermediate Similarity 0.7887 NPC102008
Intermediate Similarity 0.7882 NPC471192
Intermediate Similarity 0.788 NPC267885
Intermediate Similarity 0.7874 NPC64216
Intermediate Similarity 0.7857 NPC326363
Intermediate Similarity 0.7857 NPC300183
Intermediate Similarity 0.785 NPC478029
Intermediate Similarity 0.7845 NPC160105
Intermediate Similarity 0.7831 NPC478077
Intermediate Similarity 0.7826 NPC149155
Intermediate Similarity 0.7826 NPC203468
Intermediate Similarity 0.7826 NPC110500
Intermediate Similarity 0.7824 NPC294693
Intermediate Similarity 0.7822 NPC153980
Intermediate Similarity 0.7822 NPC6865
Intermediate Similarity 0.7806 NPC470497
Intermediate Similarity 0.7802 NPC63751
Intermediate Similarity 0.7796 NPC248041
Intermediate Similarity 0.7796 NPC283219
Intermediate Similarity 0.7796 NPC126709
Intermediate Similarity 0.7784 NPC472122
Intermediate Similarity 0.7784 NPC24594
Intermediate Similarity 0.7783 NPC89987
Intermediate Similarity 0.7778 NPC62510
Intermediate Similarity 0.7778 NPC472107
Intermediate Similarity 0.7778 NPC79062
Intermediate Similarity 0.7772 NPC72956
Intermediate Similarity 0.7772 NPC314603
Intermediate Similarity 0.7754 NPC91179
Intermediate Similarity 0.7747 NPC54988
Intermediate Similarity 0.7746 NPC323752
Intermediate Similarity 0.7742 NPC59269
Intermediate Similarity 0.7742 NPC326575
Intermediate Similarity 0.7742 NPC14113
Intermediate Similarity 0.7742 NPC84827
Intermediate Similarity 0.7742 NPC145885
Intermediate Similarity 0.7734 NPC471193
Intermediate Similarity 0.7734 NPC471194
Intermediate Similarity 0.771 NPC325976
Intermediate Similarity 0.7701 NPC133261
Intermediate Similarity 0.766 NPC472105
Intermediate Similarity 0.766 NPC187827
Intermediate Similarity 0.7653 NPC475969
Intermediate Similarity 0.7653 NPC474877
Intermediate Similarity 0.7653 NPC227582
Intermediate Similarity 0.7653 NPC475859
Intermediate Similarity 0.765 NPC474561
Intermediate Similarity 0.765 NPC114637
Intermediate Similarity 0.765 NPC49954
Intermediate Similarity 0.765 NPC56233
Intermediate Similarity 0.7647 NPC234987
Intermediate Similarity 0.7644 NPC66210
Intermediate Similarity 0.7637 NPC311276
Intermediate Similarity 0.7632 NPC258480
Intermediate Similarity 0.7628 NPC297642
Intermediate Similarity 0.7626 NPC252338
Intermediate Similarity 0.7614 NPC470499
Intermediate Similarity 0.7611 NPC129721
Intermediate Similarity 0.7611 NPC469762
Intermediate Similarity 0.7609 NPC78020
Intermediate Similarity 0.7606 NPC470729
Intermediate Similarity 0.7606 NPC470730
Intermediate Similarity 0.7606 NPC213468
Intermediate Similarity 0.7606 NPC477176
Intermediate Similarity 0.7606 NPC477175
Intermediate Similarity 0.7592 NPC308931
Intermediate Similarity 0.7592 NPC99939
Intermediate Similarity 0.7582 NPC282231
Intermediate Similarity 0.7581 NPC63279
Intermediate Similarity 0.7579 NPC472109
Intermediate Similarity 0.7579 NPC472110
Intermediate Similarity 0.7579 NPC143533
Intermediate Similarity 0.7573 NPC313640
Intermediate Similarity 0.757 NPC477177
Intermediate Similarity 0.7566 NPC300688
Intermediate Similarity 0.7566 NPC24864
Intermediate Similarity 0.7565 NPC175474
Intermediate Similarity 0.7559 NPC56109
Intermediate Similarity 0.7559 NPC191382
Intermediate Similarity 0.7556 NPC469785
Intermediate Similarity 0.7552 NPC315555
Intermediate Similarity 0.755 NPC328318
Intermediate Similarity 0.755 NPC328596
Intermediate Similarity 0.7541 NPC40779
Intermediate Similarity 0.7541 NPC478182
Intermediate Similarity 0.7541 NPC194640
Intermediate Similarity 0.7539 NPC472119
Intermediate Similarity 0.7538 NPC79129
Intermediate Similarity 0.7538 NPC195461
Intermediate Similarity 0.7538 NPC313985
Intermediate Similarity 0.7538 NPC81654
Intermediate Similarity 0.7538 NPC49196
Intermediate Similarity 0.7538 NPC249150
Intermediate Similarity 0.7538 NPC471448
Intermediate Similarity 0.7535 NPC165743
Intermediate Similarity 0.7527 NPC279918
Intermediate Similarity 0.7526 NPC233936
Intermediate Similarity 0.7526 NPC95783
Intermediate Similarity 0.7525 NPC50503
Intermediate Similarity 0.7514 NPC201700
Intermediate Similarity 0.75 NPC70922
Intermediate Similarity 0.75 NPC75540
Intermediate Similarity 0.75 NPC212376
Intermediate Similarity 0.75 NPC211572
Intermediate Similarity 0.75 NPC80597
Intermediate Similarity 0.75 NPC15102
Intermediate Similarity 0.7488 NPC253987
Intermediate Similarity 0.7487 NPC163055
Intermediate Similarity 0.7487 NPC159125
Intermediate Similarity 0.7487 NPC74413
Intermediate Similarity 0.7474 NPC271792
Intermediate Similarity 0.7465 NPC214142
Intermediate Similarity 0.7463 NPC57398
Intermediate Similarity 0.7462 NPC57994
Intermediate Similarity 0.7462 NPC289299
Intermediate Similarity 0.7461 NPC62749
Intermediate Similarity 0.7461 NPC474707
Intermediate Similarity 0.746 NPC151939
Intermediate Similarity 0.7456 NPC478006
Intermediate Similarity 0.7451 NPC127677
Intermediate Similarity 0.7451 NPC314957
Intermediate Similarity 0.7451 NPC258062
Intermediate Similarity 0.7444 NPC25008
Intermediate Similarity 0.7444 NPC469763
Intermediate Similarity 0.7444 NPC73952
Intermediate Similarity 0.7444 NPC469765
Intermediate Similarity 0.7444 NPC259644
Intermediate Similarity 0.7444 NPC469786
Intermediate Similarity 0.7444 NPC469760
Intermediate Similarity 0.7442 NPC322135
Intermediate Similarity 0.7441 NPC473317
Intermediate Similarity 0.7438 NPC238457
Intermediate Similarity 0.7437 NPC474916
Intermediate Similarity 0.7437 NPC212213
Intermediate Similarity 0.7434 NPC314882
Intermediate Similarity 0.743 NPC476491
Intermediate Similarity 0.743 NPC261251
Intermediate Similarity 0.7429 NPC315804
Intermediate Similarity 0.7429 NPC313804
Intermediate Similarity 0.7426 NPC98715
Intermediate Similarity 0.7424 NPC11445
Intermediate Similarity 0.7421 NPC55772
Intermediate Similarity 0.7421 NPC219336
Intermediate Similarity 0.7418 NPC19170
Intermediate Similarity 0.7416 NPC472285
Intermediate Similarity 0.7415 NPC271862
Intermediate Similarity 0.7411 NPC474177
Intermediate Similarity 0.7407 NPC150048
Intermediate Similarity 0.7407 NPC203754
Intermediate Similarity 0.7406 NPC155444
Intermediate Similarity 0.7402 NPC46225

Drug Structure

External Identifiers

TTD   DIB012313
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  625.29
ALogP  -2.2654
MLogP  4.1
XLogP  6.643
HDA  11
HBD  4
Rotatable Bonds  22
TPSA  160.31
RO5 Violation  3