Drug Information

Drug ID:  NPD4184
Drug Name:  
Molecular Formula:  C20H28N4O4
Canonical SMILES:  CN=C([C@H](Cc1c[nH]c2c1cccc2)N=C([C@@H](CC(=NO)O)CC(C)C)O)O
Standard InCHI:  InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1
Standard InCHIKey:  NITYDPDXAAFEIT-DYVFJYSZSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD4184

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 0.974 NPC160105
High Similarity 0.9618 NPC314603
High Similarity 0.9487 NPC49954
High Similarity 0.9487 NPC474561
High Similarity 0.9295 NPC282231
High Similarity 0.9231 NPC279918
High Similarity 0.9182 NPC63751
High Similarity 0.9156 NPC469760
High Similarity 0.9156 NPC25008
High Similarity 0.9156 NPC469786
High Similarity 0.9156 NPC469763
High Similarity 0.9156 NPC259644
High Similarity 0.9156 NPC469765
High Similarity 0.9156 NPC73952
High Similarity 0.9114 NPC194640
High Similarity 0.9097 NPC212376
High Similarity 0.9097 NPC75540
High Similarity 0.9097 NPC70922
High Similarity 0.9097 NPC80597
High Similarity 0.9097 NPC211572
High Similarity 0.9 NPC54988
High Similarity 0.8981 NPC469762
High Similarity 0.8963 NPC59269
High Similarity 0.8917 NPC469785
High Similarity 0.8916 NPC233936
High Similarity 0.8889 NPC314372
High Similarity 0.8875 NPC311276
High Similarity 0.8848 NPC248454
High Similarity 0.8824 NPC213629
High Similarity 0.8788 NPC267885
High Similarity 0.8758 NPC190296
High Similarity 0.8727 NPC110500
High Similarity 0.8727 NPC149155
High Similarity 0.8727 NPC203468
High Similarity 0.8712 NPC201700
High Similarity 0.8706 NPC235684
High Similarity 0.8688 NPC230869
High Similarity 0.8683 NPC126709
High Similarity 0.8683 NPC248041
High Similarity 0.8683 NPC283219
High Similarity 0.8679 NPC285469
High Similarity 0.8662 NPC105818
High Similarity 0.8662 NPC24678
High Similarity 0.8655 NPC317030
High Similarity 0.8642 NPC40779
High Similarity 0.8639 NPC163055
High Similarity 0.8598 NPC78020
High Similarity 0.8596 NPC474707
High Similarity 0.8588 NPC165495
High Similarity 0.8547 NPC204565
High Similarity 0.8526 NPC159856
High Similarity 0.8519 NPC131718
High Similarity 0.8512 NPC145885
High Similarity 0.8512 NPC84827
High Similarity 0.8512 NPC14113
High Similarity 0.8506 NPC469768
High Similarity 0.8506 NPC469779
High Similarity 0.8506 NPC469780
High Similarity 0.8506 NPC469783
High Similarity 0.8506 NPC469784
High Similarity 0.8506 NPC469761
High Similarity 0.8506 NPC469767
Intermediate Similarity 0.8497 NPC65215
Intermediate Similarity 0.8497 NPC173028
Intermediate Similarity 0.8497 NPC321708
Intermediate Similarity 0.8488 NPC94752
Intermediate Similarity 0.8466 NPC16667
Intermediate Similarity 0.8462 NPC213468
Intermediate Similarity 0.8452 NPC469766
Intermediate Similarity 0.8442 NPC73767
Intermediate Similarity 0.8431 NPC84911
Intermediate Similarity 0.843 NPC15102
Intermediate Similarity 0.8427 NPC171317
Intermediate Similarity 0.8427 NPC473640
Intermediate Similarity 0.8418 NPC471957
Intermediate Similarity 0.8402 NPC151939
Intermediate Similarity 0.8385 NPC207726
Intermediate Similarity 0.838 NPC100321
Intermediate Similarity 0.838 NPC293917
Intermediate Similarity 0.8366 NPC261195
Intermediate Similarity 0.8366 NPC29886
Intermediate Similarity 0.8366 NPC96102
Intermediate Similarity 0.8352 NPC477167
Intermediate Similarity 0.8352 NPC473342
Intermediate Similarity 0.8343 NPC155143
Intermediate Similarity 0.8343 NPC95783
Intermediate Similarity 0.8324 NPC188387
Intermediate Similarity 0.8324 NPC163421
Intermediate Similarity 0.8324 NPC470499
Intermediate Similarity 0.8323 NPC110126
Intermediate Similarity 0.8323 NPC194411
Intermediate Similarity 0.8312 NPC105127
Intermediate Similarity 0.8305 NPC474177
Intermediate Similarity 0.8304 NPC300688
Intermediate Similarity 0.8303 NPC102423
Intermediate Similarity 0.8294 NPC68354
Intermediate Similarity 0.8287 NPC475506
Intermediate Similarity 0.8266 NPC228835
Intermediate Similarity 0.8258 NPC133366
Intermediate Similarity 0.8246 NPC55772
Intermediate Similarity 0.8232 NPC67056
Intermediate Similarity 0.8232 NPC135141
Intermediate Similarity 0.8232 NPC92796
Intermediate Similarity 0.8232 NPC470497
Intermediate Similarity 0.8225 NPC313791
Intermediate Similarity 0.8218 NPC314002
Intermediate Similarity 0.8214 NPC280548
Intermediate Similarity 0.8199 NPC53947
Intermediate Similarity 0.8187 NPC111275
Intermediate Similarity 0.8176 NPC37423
Intermediate Similarity 0.8176 NPC275305
Intermediate Similarity 0.8171 NPC129721
Intermediate Similarity 0.8171 NPC171171
Intermediate Similarity 0.8166 NPC470498
Intermediate Similarity 0.8161 NPC204717
Intermediate Similarity 0.8153 NPC279081
Intermediate Similarity 0.8152 NPC473376
Intermediate Similarity 0.815 NPC71037
Intermediate Similarity 0.8148 NPC216713
Intermediate Similarity 0.8142 NPC193761
Intermediate Similarity 0.8142 NPC476874
Intermediate Similarity 0.8137 NPC37548
Intermediate Similarity 0.8125 NPC17059
Intermediate Similarity 0.8118 NPC472123
Intermediate Similarity 0.8114 NPC280290
Intermediate Similarity 0.8105 NPC82295
Intermediate Similarity 0.8103 NPC220765
Intermediate Similarity 0.8098 NPC200214
Intermediate Similarity 0.8095 NPC49217
Intermediate Similarity 0.809 NPC117244
Intermediate Similarity 0.809 NPC473763
Intermediate Similarity 0.8066 NPC229332
Intermediate Similarity 0.8066 NPC262898
Intermediate Similarity 0.8065 NPC323927
Intermediate Similarity 0.8047 NPC317430
Intermediate Similarity 0.8045 NPC99666
Intermediate Similarity 0.8045 NPC304187
Intermediate Similarity 0.8045 NPC477166
Intermediate Similarity 0.8038 NPC230002
Intermediate Similarity 0.8036 NPC470508
Intermediate Similarity 0.8035 NPC11126
Intermediate Similarity 0.8035 NPC215795
Intermediate Similarity 0.8035 NPC176199
Intermediate Similarity 0.8023 NPC46580
Intermediate Similarity 0.8021 NPC314957
Intermediate Similarity 0.8012 NPC56765
Intermediate Similarity 0.8012 NPC41257
Intermediate Similarity 0.8012 NPC318065
Intermediate Similarity 0.8012 NPC143872
Intermediate Similarity 0.8012 NPC206819
Intermediate Similarity 0.8012 NPC288838
Intermediate Similarity 0.8011 NPC179701
Intermediate Similarity 0.8011 NPC11445
Intermediate Similarity 0.8 NPC469358
Intermediate Similarity 0.7988 NPC109447
Intermediate Similarity 0.7979 NPC107077
Intermediate Similarity 0.7979 NPC223791
Intermediate Similarity 0.7968 NPC54420
Intermediate Similarity 0.7967 NPC227582
Intermediate Similarity 0.7967 NPC156704
Intermediate Similarity 0.7966 NPC315555
Intermediate Similarity 0.7965 NPC329688
Intermediate Similarity 0.7965 NPC469938
Intermediate Similarity 0.7965 NPC189812
Intermediate Similarity 0.7956 NPC195239
Intermediate Similarity 0.7956 NPC157828
Intermediate Similarity 0.7952 NPC286427
Intermediate Similarity 0.7947 NPC75634
Intermediate Similarity 0.7939 NPC38736
Intermediate Similarity 0.7939 NPC470507
Intermediate Similarity 0.7931 NPC219336
Intermediate Similarity 0.7914 NPC321911
Intermediate Similarity 0.7914 NPC187951
Intermediate Similarity 0.7907 NPC34508
Intermediate Similarity 0.7901 NPC307963
Intermediate Similarity 0.7898 NPC48938
Intermediate Similarity 0.7898 NPC139291
Intermediate Similarity 0.7898 NPC472108
Intermediate Similarity 0.7895 NPC320968
Intermediate Similarity 0.7892 NPC141353
Intermediate Similarity 0.7889 NPC243716
Intermediate Similarity 0.7888 NPC242556
Intermediate Similarity 0.7884 NPC162860
Intermediate Similarity 0.7884 NPC478158
Intermediate Similarity 0.7874 NPC15573
Intermediate Similarity 0.7874 NPC217372
Intermediate Similarity 0.7874 NPC184964
Intermediate Similarity 0.7874 NPC183662
Intermediate Similarity 0.7865 NPC62749
Intermediate Similarity 0.7861 NPC472586
Intermediate Similarity 0.7853 NPC201380
Intermediate Similarity 0.7853 NPC179787
Intermediate Similarity 0.7853 NPC31385
Intermediate Similarity 0.7853 NPC110602
Intermediate Similarity 0.7853 NPC75726
Intermediate Similarity 0.7853 NPC469811
Intermediate Similarity 0.7844 NPC236711
Intermediate Similarity 0.7844 NPC216643
Intermediate Similarity 0.7838 NPC106771
Intermediate Similarity 0.7838 NPC205254

Drug Structure

External Identifiers

TTD   DPR000165; DNC003010; DNC003714
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   132519
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  388.21
ALogP  -0.5848
MLogP  2.78
XLogP  3.588
HDA  6
HBD  5
Rotatable Bonds  16
TPSA  133.79
RO5 Violation  0