Drug Information

Drug ID:  NPD8458
Drug Name:  
Molecular Formula:  C46H56N12O6
Canonical SMILES:  NCCCCC(C(=N)O)N=C(C(N=C(C(Cc1c[nH]c2c1cccc2)N=C(C(N=C(C(Cc1c[nH]c2c1cccc2)N=C(C(Cc1cnc[nH]1)N)O)O)C)O)O)Cc1ccccc1)O
Standard InCHI:  InChI=1S/C46H56N12O6/c1-27(54-44(62)39(20-29-23-51-35-15-7-5-13-32(29)35)57-43(61)34(48)22-31-25-50-26-53-31)42(60)56-40(21-30-24-52-36-16-8-6-14-33(30)36)46(64)58-38(19-28-11-3-2-4-12-28)45(63)55-37(41(49)59)17-9-10-18-47/h2-8,11-16,23-27,34,37-40,51-52H,9-10,17-22,47-48H2,1H3,(H2,49,59)(H,50,53)(H,54,62)(H,55,63)(H,56,60)(H,57,61)(H,58,64)
Standard InCHIKey:  WZHKXNSOCOQYQX-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8458

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 0.8708 NPC69843
Intermediate Similarity 0.8293 NPC54981
Intermediate Similarity 0.8213 NPC282247
Intermediate Similarity 0.8211 NPC59269
Intermediate Similarity 0.8146 NPC71238
Intermediate Similarity 0.8144 NPC15102
Intermediate Similarity 0.7958 NPC314603
Intermediate Similarity 0.7937 NPC160105
Intermediate Similarity 0.7895 NPC63751
Intermediate Similarity 0.7882 NPC171317
Intermediate Similarity 0.787 NPC130570
Intermediate Similarity 0.7857 NPC320968
Intermediate Similarity 0.7826 NPC473376
Intermediate Similarity 0.7816 NPC193761
Intermediate Similarity 0.7804 NPC477714
Intermediate Similarity 0.7757 NPC267811
Intermediate Similarity 0.7757 NPC238945
Intermediate Similarity 0.7757 NPC477715
Intermediate Similarity 0.7751 NPC54420
Intermediate Similarity 0.775 NPC213629
Intermediate Similarity 0.775 NPC321708
Intermediate Similarity 0.7749 NPC474561
Intermediate Similarity 0.7749 NPC49954
Intermediate Similarity 0.7743 NPC171393
Intermediate Similarity 0.7743 NPC295452
Intermediate Similarity 0.7727 NPC156003
Intermediate Similarity 0.7684 NPC282231
Intermediate Similarity 0.7684 NPC470203
Intermediate Similarity 0.7678 NPC162860
Intermediate Similarity 0.7674 NPC477114
Intermediate Similarity 0.767 NPC100321
Intermediate Similarity 0.7665 NPC39092
Intermediate Similarity 0.7653 NPC31385
Intermediate Similarity 0.7653 NPC75726
Intermediate Similarity 0.7653 NPC75634
Intermediate Similarity 0.7653 NPC110602
Intermediate Similarity 0.7635 NPC477167
Intermediate Similarity 0.7635 NPC473342
Intermediate Similarity 0.7633 NPC23420
Intermediate Similarity 0.7633 NPC106771
Intermediate Similarity 0.7633 NPC205254
Intermediate Similarity 0.7633 NPC303820
Intermediate Similarity 0.7632 NPC470204
Intermediate Similarity 0.7632 NPC279918
Intermediate Similarity 0.763 NPC116555
Intermediate Similarity 0.7621 NPC473640
Intermediate Similarity 0.7619 NPC216643
Intermediate Similarity 0.7606 NPC211572
Intermediate Similarity 0.7606 NPC80597
Intermediate Similarity 0.7606 NPC70922
Intermediate Similarity 0.7606 NPC212376
Intermediate Similarity 0.7606 NPC75540
Intermediate Similarity 0.7596 NPC52909
Intermediate Similarity 0.7596 NPC475935
Intermediate Similarity 0.7596 NPC94211
Intermediate Similarity 0.7583 NPC473362
Intermediate Similarity 0.7583 NPC166492
Intermediate Similarity 0.7553 NPC469765
Intermediate Similarity 0.7553 NPC469763
Intermediate Similarity 0.7553 NPC73952
Intermediate Similarity 0.7553 NPC469760
Intermediate Similarity 0.7553 NPC469786
Intermediate Similarity 0.7553 NPC25008
Intermediate Similarity 0.7553 NPC259644
Intermediate Similarity 0.7552 NPC317105
Intermediate Similarity 0.7552 NPC194640
Intermediate Similarity 0.7547 NPC314957
Intermediate Similarity 0.754 NPC477633
Intermediate Similarity 0.7536 NPC265576
Intermediate Similarity 0.7535 NPC54744
Intermediate Similarity 0.7512 NPC223791
Intermediate Similarity 0.7512 NPC107077
Intermediate Similarity 0.7512 NPC475506
Intermediate Similarity 0.75 NPC478157
Intermediate Similarity 0.75 NPC293917
Intermediate Similarity 0.75 NPC63109
Intermediate Similarity 0.7488 NPC471603
Intermediate Similarity 0.7487 NPC135141
Intermediate Similarity 0.7487 NPC92796
Intermediate Similarity 0.7476 NPC155143
Intermediate Similarity 0.7475 NPC94752
Intermediate Similarity 0.7474 NPC54988
Intermediate Similarity 0.7455 NPC471506
Intermediate Similarity 0.7454 NPC473757
Intermediate Similarity 0.7448 NPC122141
Intermediate Similarity 0.7435 NPC469762
Intermediate Similarity 0.743 NPC478158
Intermediate Similarity 0.7424 NPC280852
Intermediate Similarity 0.7419 NPC250835
Intermediate Similarity 0.7418 NPC323927
Intermediate Similarity 0.7407 NPC6865
Intermediate Similarity 0.7407 NPC153980
Intermediate Similarity 0.7406 NPC475070
Intermediate Similarity 0.7404 NPC227582
Intermediate Similarity 0.7401 NPC325976
Intermediate Similarity 0.74 NPC16659
Intermediate Similarity 0.7395 NPC74619
Intermediate Similarity 0.7393 NPC476874
Intermediate Similarity 0.7387 NPC248454
Intermediate Similarity 0.7385 NPC472027
Intermediate Similarity 0.7385 NPC49217
Intermediate Similarity 0.7382 NPC469785
Intermediate Similarity 0.7381 NPC252338
Intermediate Similarity 0.7379 NPC477166
Intermediate Similarity 0.7379 NPC304187
Intermediate Similarity 0.7376 NPC472294
Intermediate Similarity 0.7374 NPC317054
Intermediate Similarity 0.7371 NPC311276
Intermediate Similarity 0.7371 NPC475288
Intermediate Similarity 0.7368 NPC478028
Intermediate Similarity 0.7368 NPC325903
Intermediate Similarity 0.7363 NPC233936
Intermediate Similarity 0.7361 NPC72956
Intermediate Similarity 0.7354 NPC53947
Intermediate Similarity 0.7352 NPC476041
Intermediate Similarity 0.7352 NPC304926
Intermediate Similarity 0.735 NPC265710
Intermediate Similarity 0.7348 NPC477861
Intermediate Similarity 0.7347 NPC201700
Intermediate Similarity 0.7318 NPC473310
Intermediate Similarity 0.7313 NPC267078
Intermediate Similarity 0.7313 NPC935
Intermediate Similarity 0.7309 NPC64216
Intermediate Similarity 0.7304 NPC62749
Intermediate Similarity 0.7304 NPC478029
Intermediate Similarity 0.73 NPC473380
Intermediate Similarity 0.73 NPC240088
Intermediate Similarity 0.7297 NPC473317
Intermediate Similarity 0.7287 NPC288838
Intermediate Similarity 0.7281 NPC474357
Intermediate Similarity 0.7269 NPC474877
Intermediate Similarity 0.7269 NPC475969
Intermediate Similarity 0.7269 NPC475859
Intermediate Similarity 0.7269 NPC470323
Intermediate Similarity 0.7268 NPC17059
Intermediate Similarity 0.7255 NPC188387
Intermediate Similarity 0.7255 NPC163421
Intermediate Similarity 0.7253 NPC477109
Intermediate Similarity 0.7253 NPC477108
Intermediate Similarity 0.7253 NPC477107
Intermediate Similarity 0.725 NPC267885
Intermediate Similarity 0.7248 NPC471193
Intermediate Similarity 0.7248 NPC471194
Intermediate Similarity 0.7241 NPC48938
Intermediate Similarity 0.7241 NPC163055
Intermediate Similarity 0.7237 NPC89987
Intermediate Similarity 0.7234 NPC314372
Intermediate Similarity 0.7231 NPC225018
Intermediate Similarity 0.7228 NPC300688
Intermediate Similarity 0.7227 NPC471192
Intermediate Similarity 0.7225 NPC477176
Intermediate Similarity 0.7225 NPC326363
Intermediate Similarity 0.7225 NPC477175
Intermediate Similarity 0.7225 NPC470730
Intermediate Similarity 0.7225 NPC470729
Intermediate Similarity 0.722 NPC235684
Intermediate Similarity 0.722 NPC474707
Intermediate Similarity 0.7216 NPC230869
Intermediate Similarity 0.7212 NPC324149
Intermediate Similarity 0.7211 NPC321911
Intermediate Similarity 0.721 NPC17487
Intermediate Similarity 0.721 NPC201831
Intermediate Similarity 0.7206 NPC165495
Intermediate Similarity 0.7205 NPC63279
Intermediate Similarity 0.7204 NPC131887
Intermediate Similarity 0.7203 NPC471564
Intermediate Similarity 0.7202 NPC82370
Intermediate Similarity 0.7202 NPC285469
Intermediate Similarity 0.72 NPC125597
Intermediate Similarity 0.72 NPC149155
Intermediate Similarity 0.72 NPC110500
Intermediate Similarity 0.72 NPC203468
Intermediate Similarity 0.7194 NPC40779
Intermediate Similarity 0.7193 NPC477177
Intermediate Similarity 0.7192 NPC307191
Intermediate Similarity 0.7184 NPC317030
Intermediate Similarity 0.7183 NPC469308
Intermediate Similarity 0.7178 NPC248041
Intermediate Similarity 0.7178 NPC126709
Intermediate Similarity 0.7178 NPC283219
Intermediate Similarity 0.7174 NPC297642
Intermediate Similarity 0.7173 NPC105818
Intermediate Similarity 0.7173 NPC24678
Intermediate Similarity 0.7171 NPC99939
Intermediate Similarity 0.7171 NPC308931
Intermediate Similarity 0.717 NPC74413
Intermediate Similarity 0.7168 NPC909
Intermediate Similarity 0.7168 NPC475338
Intermediate Similarity 0.7162 NPC165743
Intermediate Similarity 0.7162 NPC281049
Intermediate Similarity 0.7158 NPC469811
Intermediate Similarity 0.7158 NPC179787
Intermediate Similarity 0.7158 NPC201380
Intermediate Similarity 0.7156 NPC475422
Intermediate Similarity 0.7156 NPC5145
Intermediate Similarity 0.715 NPC173028
Intermediate Similarity 0.715 NPC476073
Intermediate Similarity 0.715 NPC65215
Intermediate Similarity 0.7143 NPC195314
Intermediate Similarity 0.7143 NPC87755

Drug Structure

External Identifiers

TTD   DIB012565
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   4345065
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  872.44
ALogP  -4.5515
MLogP  4.54
XLogP  5.696
HDA  18
HBD  12
Rotatable Bonds  32
TPSA  319.33
RO5 Violation  4