Drug Information

Drug ID:  NPD8110
Drug Name:  
Molecular Formula:  C38H48N8O7S
Canonical SMILES:  CSCC[C@@H]1N=C(O)[C@H](CC(C)C)N=C(O)[C@H]2CN=C(C[C@@H](N=C1O)C(=N[C@H](Cc1c[nH]c3c1cccc3)C(=N[C@H](C(=N2)O)Cc1ccccc1)O)O)O
Standard InCHI:  InChI=1S/C38H48N8O7S/c1-21(2)15-27-34(49)41-26(13-14-54-3)33(48)45-30-18-32(47)40-20-31(38(53)42-27)46-35(50)28(16-22-9-5-4-6-10-22)43-36(51)29(44-37(30)52)17-23-19-39-25-12-8-7-11-24(23)25/h4-12,19,21,26-31,39H,13-18,20H2,1-3H3,(H,40,47)(H,41,49)(H,42,53)(H,43,51)(H,44,52)(H,45,48)(H,46,50)/t26-,27-,28-,29+,30+,31+/m0/s1
Standard InCHIKey:  CFDNUNSOUUFTQO-JYMVZIKVSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8110

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 0.9281 NPC314603
High Similarity 0.9042 NPC160105
High Similarity 0.9006 NPC248454
High Similarity 0.8817 NPC474561
High Similarity 0.8817 NPC49954
High Similarity 0.88 NPC163055
High Similarity 0.8765 NPC63751
High Similarity 0.8684 NPC110602
High Similarity 0.8684 NPC31385
High Similarity 0.8684 NPC75726
High Similarity 0.8639 NPC282231
High Similarity 0.8617 NPC323927
High Similarity 0.858 NPC279918
High Similarity 0.8571 NPC59269
High Similarity 0.8563 NPC211572
High Similarity 0.8563 NPC212376
High Similarity 0.8563 NPC70922
High Similarity 0.8563 NPC75540
High Similarity 0.8563 NPC80597
High Similarity 0.8503 NPC469786
High Similarity 0.8503 NPC469765
High Similarity 0.8503 NPC259644
High Similarity 0.8503 NPC25008
High Similarity 0.8503 NPC73952
High Similarity 0.8503 NPC469760
High Similarity 0.8503 NPC469763
Intermediate Similarity 0.848 NPC194640
Intermediate Similarity 0.8382 NPC54988
Intermediate Similarity 0.8353 NPC469762
Intermediate Similarity 0.8352 NPC213629
Intermediate Similarity 0.8343 NPC94752
Intermediate Similarity 0.8333 NPC201700
Intermediate Similarity 0.8333 NPC216713
Intermediate Similarity 0.8294 NPC469785
Intermediate Similarity 0.8289 NPC473640
Intermediate Similarity 0.8266 NPC311276
Intermediate Similarity 0.8222 NPC233936
Intermediate Similarity 0.8211 NPC155143
Intermediate Similarity 0.8211 NPC476874
Intermediate Similarity 0.8191 NPC171317
Intermediate Similarity 0.8187 NPC15102
Intermediate Similarity 0.8158 NPC475506
Intermediate Similarity 0.8155 NPC471957
Intermediate Similarity 0.8152 NPC321708
Intermediate Similarity 0.8148 NPC100321
Intermediate Similarity 0.8144 NPC314372
Intermediate Similarity 0.8115 NPC193761
Intermediate Similarity 0.8112 NPC75634
Intermediate Similarity 0.8101 NPC267885
Intermediate Similarity 0.8081 NPC285469
Intermediate Similarity 0.8059 NPC24678
Intermediate Similarity 0.8059 NPC105818
Intermediate Similarity 0.8057 NPC40779
Intermediate Similarity 0.8053 NPC293917
Intermediate Similarity 0.8045 NPC203468
Intermediate Similarity 0.8045 NPC149155
Intermediate Similarity 0.8045 NPC110500
Intermediate Similarity 0.8043 NPC474707
Intermediate Similarity 0.8043 NPC235684
Intermediate Similarity 0.8042 NPC272483
Intermediate Similarity 0.8041 NPC54420
Intermediate Similarity 0.8024 NPC190296
Intermediate Similarity 0.8012 NPC470823
Intermediate Similarity 0.8011 NPC248041
Intermediate Similarity 0.8011 NPC283219
Intermediate Similarity 0.8011 NPC95783
Intermediate Similarity 0.8011 NPC213468
Intermediate Similarity 0.8011 NPC126709
Intermediate Similarity 0.8 NPC317030
Intermediate Similarity 0.7989 NPC230869
Intermediate Similarity 0.7978 NPC194411
Intermediate Similarity 0.7967 NPC300688
Intermediate Similarity 0.7964 NPC469766
Intermediate Similarity 0.7959 NPC162860
Intermediate Similarity 0.7957 NPC173028
Intermediate Similarity 0.7957 NPC65215
Intermediate Similarity 0.7956 NPC68354
Intermediate Similarity 0.7956 NPC151939
Intermediate Similarity 0.7944 NPC469938
Intermediate Similarity 0.7943 NPC131718
Intermediate Similarity 0.7935 NPC165495
Intermediate Similarity 0.7921 NPC78020
Intermediate Similarity 0.7904 NPC469784
Intermediate Similarity 0.7904 NPC469768
Intermediate Similarity 0.7904 NPC469779
Intermediate Similarity 0.7904 NPC469767
Intermediate Similarity 0.7904 NPC469780
Intermediate Similarity 0.7904 NPC469783
Intermediate Similarity 0.7904 NPC469761
Intermediate Similarity 0.7903 NPC204565
Intermediate Similarity 0.7898 NPC16667
Intermediate Similarity 0.7892 NPC280290
Intermediate Similarity 0.7886 NPC135141
Intermediate Similarity 0.7886 NPC92796
Intermediate Similarity 0.7868 NPC478158
Intermediate Similarity 0.7868 NPC223791
Intermediate Similarity 0.7868 NPC107077
Intermediate Similarity 0.7861 NPC200214
Intermediate Similarity 0.7857 NPC84827
Intermediate Similarity 0.7857 NPC145885
Intermediate Similarity 0.7857 NPC14113
Intermediate Similarity 0.7849 NPC53947
Intermediate Similarity 0.7845 NPC37423
Intermediate Similarity 0.7845 NPC275305
Intermediate Similarity 0.7838 NPC228835
Intermediate Similarity 0.7831 NPC473342
Intermediate Similarity 0.7831 NPC477167
Intermediate Similarity 0.7824 NPC159856
Intermediate Similarity 0.7817 NPC314957
Intermediate Similarity 0.7816 NPC207726
Intermediate Similarity 0.779 NPC472123
Intermediate Similarity 0.7789 NPC474177
Intermediate Similarity 0.7784 NPC67056
Intermediate Similarity 0.7778 NPC280548
Intermediate Similarity 0.7773 NPC478028
Intermediate Similarity 0.776 NPC229332
Intermediate Similarity 0.7755 NPC473376
Intermediate Similarity 0.7753 NPC102423
Intermediate Similarity 0.7749 NPC133366
Intermediate Similarity 0.7749 NPC294693
Intermediate Similarity 0.7742 NPC472294
Intermediate Similarity 0.7738 NPC73767
Intermediate Similarity 0.7737 NPC99666
Intermediate Similarity 0.7734 NPC281049
Intermediate Similarity 0.7732 NPC470497
Intermediate Similarity 0.7725 NPC84911
Intermediate Similarity 0.772 NPC265576
Intermediate Similarity 0.772 NPC470499
Intermediate Similarity 0.7717 NPC215795
Intermediate Similarity 0.7717 NPC176199
Intermediate Similarity 0.7713 NPC17059
Intermediate Similarity 0.7708 NPC11445
Intermediate Similarity 0.7701 NPC188387
Intermediate Similarity 0.7701 NPC163421
Intermediate Similarity 0.77 NPC478029
Intermediate Similarity 0.77 NPC320968
Intermediate Similarity 0.7692 NPC313791
Intermediate Similarity 0.7688 NPC48938
Intermediate Similarity 0.7684 NPC117244
Intermediate Similarity 0.7684 NPC473763
Intermediate Similarity 0.7674 NPC288838
Intermediate Similarity 0.7673 NPC478157
Intermediate Similarity 0.7668 NPC227582
Intermediate Similarity 0.7665 NPC29886
Intermediate Similarity 0.7665 NPC261195
Intermediate Similarity 0.7665 NPC96102
Intermediate Similarity 0.7656 NPC195239
Intermediate Similarity 0.7656 NPC157828
Intermediate Similarity 0.765 NPC329688
Intermediate Similarity 0.765 NPC189812
Intermediate Similarity 0.7647 NPC477714
Intermediate Similarity 0.7641 NPC106771
Intermediate Similarity 0.7641 NPC303820
Intermediate Similarity 0.7641 NPC252338
Intermediate Similarity 0.7641 NPC205254
Intermediate Similarity 0.7641 NPC23420
Intermediate Similarity 0.7637 NPC470498
Intermediate Similarity 0.7633 NPC110126
Intermediate Similarity 0.7627 NPC129721
Intermediate Similarity 0.7624 NPC317430
Intermediate Similarity 0.7622 NPC11126
Intermediate Similarity 0.7622 NPC55772
Intermediate Similarity 0.7619 NPC105127
Intermediate Similarity 0.7611 NPC470508
Intermediate Similarity 0.7606 NPC314002
Intermediate Similarity 0.7602 NPC94211
Intermediate Similarity 0.7602 NPC475935
Intermediate Similarity 0.7602 NPC52909
Intermediate Similarity 0.7594 NPC139291
Intermediate Similarity 0.7594 NPC472108
Intermediate Similarity 0.7586 NPC321911
Intermediate Similarity 0.7586 NPC37548
Intermediate Similarity 0.7584 NPC206819
Intermediate Similarity 0.7584 NPC41257
Intermediate Similarity 0.7584 NPC56765
Intermediate Similarity 0.7584 NPC318065
Intermediate Similarity 0.7568 NPC111275
Intermediate Similarity 0.7566 NPC62749
Intermediate Similarity 0.7566 NPC171171
Intermediate Similarity 0.7557 NPC325903
Intermediate Similarity 0.7557 NPC153400
Intermediate Similarity 0.7553 NPC204717
Intermediate Similarity 0.7552 NPC477166
Intermediate Similarity 0.7552 NPC304187
Intermediate Similarity 0.7548 NPC64216
Intermediate Similarity 0.754 NPC71037
Intermediate Similarity 0.7538 NPC475288
Intermediate Similarity 0.7536 NPC473317
Intermediate Similarity 0.7536 NPC326363
Intermediate Similarity 0.7529 NPC469811
Intermediate Similarity 0.7529 NPC201380
Intermediate Similarity 0.7529 NPC179787
Intermediate Similarity 0.7528 NPC286427
Intermediate Similarity 0.7528 NPC216643
Intermediate Similarity 0.7527 NPC219336
Intermediate Similarity 0.7526 NPC46580
Intermediate Similarity 0.7512 NPC477715
Intermediate Similarity 0.7512 NPC477114
Intermediate Similarity 0.7512 NPC79386
Intermediate Similarity 0.75 NPC473362

Drug Structure

External Identifiers

TTD   DIB006722
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   5311274
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  760.34
ALogP  -0.7422
MLogP  3.88
XLogP  5.495
HDA  15
HBD  8
Rotatable Bonds  19
TPSA  269.22
RO5 Violation  3