Drug Information

Drug ID:  NPD7958
Drug Name:  
Molecular Formula:  C35H42N4O6
Canonical SMILES:  OC(=N[C@H](c1ccccc1)CN=C([C@@](Cc1c[nH]c2c1cccc2)(N=C(OC1C2CC3CC1CC(C2)C3)O)C)O)CCC(=O)O
Standard InCHI:  InChI=1S/C35H42N4O6/c1-35(18-26-19-36-28-10-6-5-9-27(26)28,39-34(44)45-32-24-14-21-13-22(16-24)17-25(32)15-21)33(43)37-20-29(23-7-3-2-4-8-23)38-30(40)11-12-31(41)42/h2-10,19,21-22,24-25,29,32,36H,11-18,20H2,1H3,(H,37,43)(H,38,40)(H,39,44)(H,41,42)/t21?,22?,24?,25?,29-,32?,35+/m0/s1
Standard InCHIKey:  FVQSSYMRZKLFDR-ZABPBAJSSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7958

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 0.8622 NPC323927
High Similarity 0.8608 NPC193761
High Similarity 0.8513 NPC476874
Intermediate Similarity 0.8457 NPC235684
Intermediate Similarity 0.835 NPC478158
Intermediate Similarity 0.8325 NPC478157
Intermediate Similarity 0.8317 NPC75634
Intermediate Similarity 0.8315 NPC314603
Intermediate Similarity 0.8297 NPC160105
Intermediate Similarity 0.8204 NPC281049
Intermediate Similarity 0.8191 NPC300688
Intermediate Similarity 0.8177 NPC321708
Intermediate Similarity 0.8152 NPC63751
Intermediate Similarity 0.8141 NPC155143
Intermediate Similarity 0.8138 NPC213468
Intermediate Similarity 0.8128 NPC267885
Intermediate Similarity 0.8098 NPC474561
Intermediate Similarity 0.8098 NPC49954
Intermediate Similarity 0.809 NPC475506
Intermediate Similarity 0.8087 NPC311276
Intermediate Similarity 0.8083 NPC213629
Intermediate Similarity 0.8081 NPC293917
Intermediate Similarity 0.8075 NPC203468
Intermediate Similarity 0.8075 NPC149155
Intermediate Similarity 0.8075 NPC110500
Intermediate Similarity 0.8073 NPC94752
Intermediate Similarity 0.8058 NPC313640
Intermediate Similarity 0.8042 NPC126709
Intermediate Similarity 0.8042 NPC248041
Intermediate Similarity 0.8042 NPC283219
Intermediate Similarity 0.799 NPC162860
Intermediate Similarity 0.799 NPC100321
Intermediate Similarity 0.7989 NPC59269
Intermediate Similarity 0.7989 NPC151939
Intermediate Similarity 0.7957 NPC201700
Intermediate Similarity 0.7957 NPC78020
Intermediate Similarity 0.795 NPC249150
Intermediate Similarity 0.795 NPC79129
Intermediate Similarity 0.795 NPC49196
Intermediate Similarity 0.795 NPC313985
Intermediate Similarity 0.795 NPC195461
Intermediate Similarity 0.795 NPC81654
Intermediate Similarity 0.794 NPC473640
Intermediate Similarity 0.7935 NPC282231
Intermediate Similarity 0.7934 NPC24370
Intermediate Similarity 0.7934 NPC319232
Intermediate Similarity 0.7925 NPC64216
Intermediate Similarity 0.7923 NPC54744
Intermediate Similarity 0.7903 NPC54988
Intermediate Similarity 0.7895 NPC145885
Intermediate Similarity 0.7895 NPC84827
Intermediate Similarity 0.7895 NPC14113
Intermediate Similarity 0.7892 NPC194640
Intermediate Similarity 0.7892 NPC54420
Intermediate Similarity 0.7887 NPC235885
Intermediate Similarity 0.7884 NPC469938
Intermediate Similarity 0.788 NPC279918
Intermediate Similarity 0.7869 NPC469762
Intermediate Similarity 0.7865 NPC71037
Intermediate Similarity 0.7857 NPC477714
Intermediate Similarity 0.7857 NPC75540
Intermediate Similarity 0.7857 NPC212376
Intermediate Similarity 0.7857 NPC80597
Intermediate Similarity 0.7857 NPC70922
Intermediate Similarity 0.7857 NPC211572
Intermediate Similarity 0.7857 NPC95783
Intermediate Similarity 0.785 NPC171317
Intermediate Similarity 0.785 NPC50503
Intermediate Similarity 0.785 NPC472762
Intermediate Similarity 0.7847 NPC204491
Intermediate Similarity 0.7847 NPC203614
Intermediate Similarity 0.7835 NPC280290
Intermediate Similarity 0.783 NPC473317
Intermediate Similarity 0.7824 NPC469358
Intermediate Similarity 0.7816 NPC107077
Intermediate Similarity 0.7816 NPC223791
Intermediate Similarity 0.7814 NPC469785
Intermediate Similarity 0.781 NPC477715
Intermediate Similarity 0.7804 NPC125597
Intermediate Similarity 0.7802 NPC259644
Intermediate Similarity 0.7802 NPC73952
Intermediate Similarity 0.7802 NPC469763
Intermediate Similarity 0.7802 NPC469760
Intermediate Similarity 0.7802 NPC469786
Intermediate Similarity 0.7802 NPC469765
Intermediate Similarity 0.7802 NPC25008
Intermediate Similarity 0.7796 NPC40779
Intermediate Similarity 0.7795 NPC315555
Intermediate Similarity 0.7794 NPC473376
Intermediate Similarity 0.7788 NPC110602
Intermediate Similarity 0.7788 NPC31385
Intermediate Similarity 0.7788 NPC75726
Intermediate Similarity 0.7772 NPC233936
Intermediate Similarity 0.776 NPC55772
Intermediate Similarity 0.7751 NPC229348
Intermediate Similarity 0.7746 NPC2395
Intermediate Similarity 0.774 NPC320968
Intermediate Similarity 0.7738 NPC478029
Intermediate Similarity 0.7727 NPC478028
Intermediate Similarity 0.7717 NPC323752
Intermediate Similarity 0.7704 NPC474707
Intermediate Similarity 0.7703 NPC87856
Intermediate Similarity 0.7703 NPC151976
Intermediate Similarity 0.7703 NPC207020
Intermediate Similarity 0.7696 NPC191382
Intermediate Similarity 0.7696 NPC56109
Intermediate Similarity 0.7692 NPC165495
Intermediate Similarity 0.7681 NPC314957
Intermediate Similarity 0.7678 NPC132211
Intermediate Similarity 0.7674 NPC266192
Intermediate Similarity 0.7667 NPC267965
Intermediate Similarity 0.7665 NPC317030
Intermediate Similarity 0.7662 NPC11445
Intermediate Similarity 0.7661 NPC326363
Intermediate Similarity 0.7653 NPC15102
Intermediate Similarity 0.765 NPC474177
Intermediate Similarity 0.7641 NPC163055
Intermediate Similarity 0.7638 NPC473763
Intermediate Similarity 0.7638 NPC117244
Intermediate Similarity 0.7628 NPC155444
Intermediate Similarity 0.7626 NPC175474
Intermediate Similarity 0.7626 NPC65215
Intermediate Similarity 0.7626 NPC173028
Intermediate Similarity 0.7624 NPC227582
Intermediate Similarity 0.7624 NPC156704
Intermediate Similarity 0.7617 NPC111275
Intermediate Similarity 0.7617 NPC68354
Intermediate Similarity 0.7617 NPC248454
Intermediate Similarity 0.7614 NPC62749
Intermediate Similarity 0.7612 NPC157828
Intermediate Similarity 0.7612 NPC181502
Intermediate Similarity 0.7612 NPC85066
Intermediate Similarity 0.7612 NPC195239
Intermediate Similarity 0.7608 NPC234999
Intermediate Similarity 0.7604 NPC267926
Intermediate Similarity 0.7602 NPC228835
Intermediate Similarity 0.7598 NPC252338
Intermediate Similarity 0.7598 NPC470497
Intermediate Similarity 0.7596 NPC258062
Intermediate Similarity 0.7596 NPC127677
Intermediate Similarity 0.7593 NPC147446
Intermediate Similarity 0.7586 NPC470499
Intermediate Similarity 0.7577 NPC219336
Intermediate Similarity 0.7576 NPC204565
Intermediate Similarity 0.7573 NPC98715
Intermediate Similarity 0.7569 NPC57690
Intermediate Similarity 0.7563 NPC163421
Intermediate Similarity 0.7563 NPC188387
Intermediate Similarity 0.7561 NPC300183
Intermediate Similarity 0.756 NPC271862
Intermediate Similarity 0.7558 NPC141428
Intermediate Similarity 0.7551 NPC139291
Intermediate Similarity 0.7551 NPC472108
Intermediate Similarity 0.755 NPC243716
Intermediate Similarity 0.7549 NPC74413
Intermediate Similarity 0.7548 NPC225821
Intermediate Similarity 0.7548 NPC46225
Intermediate Similarity 0.754 NPC230869
Intermediate Similarity 0.7538 NPC469896
Intermediate Similarity 0.7537 NPC262898
Intermediate Similarity 0.7536 NPC475778
Intermediate Similarity 0.7526 NPC183662
Intermediate Similarity 0.7526 NPC217372
Intermediate Similarity 0.7526 NPC15573
Intermediate Similarity 0.7525 NPC133366
Intermediate Similarity 0.7523 NPC325976
Intermediate Similarity 0.7513 NPC329688
Intermediate Similarity 0.7513 NPC37423
Intermediate Similarity 0.7513 NPC189812
Intermediate Similarity 0.7513 NPC275305
Intermediate Similarity 0.7512 NPC251936
Intermediate Similarity 0.75 NPC265576
Intermediate Similarity 0.75 NPC469501
Intermediate Similarity 0.75 NPC52557
Intermediate Similarity 0.75 NPC206967
Intermediate Similarity 0.75 NPC469470
Intermediate Similarity 0.7488 NPC179701
Intermediate Similarity 0.7487 NPC17059
Intermediate Similarity 0.7477 NPC70155
Intermediate Similarity 0.7473 NPC314372
Intermediate Similarity 0.7466 NPC290529
Intermediate Similarity 0.7464 NPC477065
Intermediate Similarity 0.7462 NPC472110
Intermediate Similarity 0.7462 NPC472109
Intermediate Similarity 0.7461 NPC472123
Intermediate Similarity 0.7453 NPC153980
Intermediate Similarity 0.7453 NPC6865
Intermediate Similarity 0.7451 NPC229332
Intermediate Similarity 0.7448 NPC194411
Intermediate Similarity 0.7442 NPC82070
Intermediate Similarity 0.744 NPC260900
Intermediate Similarity 0.7433 NPC285469
Intermediate Similarity 0.7432 NPC89987
Intermediate Similarity 0.7431 NPC475271
Intermediate Similarity 0.743 NPC471192
Intermediate Similarity 0.743 NPC476114
Intermediate Similarity 0.743 NPC74969
Intermediate Similarity 0.7426 NPC47190
Intermediate Similarity 0.7418 NPC234078
Intermediate Similarity 0.7418 NPC475602

Drug Structure

External Identifiers

TTD   DNC012540; DNC012273
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   108186; 108187
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  614.31
ALogP  -1.1467
MLogP  4.21
XLogP  7.612
HDA  10
HBD  5
Rotatable Bonds  18
TPSA  160.09
RO5 Violation  2