Drug Information

Drug ID:  NPD5905
Drug Name:  Cudc-101
Molecular Formula:  C24H26N4O4
Canonical SMILES:  ON=C(CCCCCCOc1cc2c(ncnc2cc1OC)Nc1cccc(c1)C#C)O
Standard InCHI:  InChI=1S/C24H26N4O4/c1-3-17-9-8-10-18(13-17)27-24-19-14-22(21(31-2)15-20(19)25-16-26-24)32-12-7-5-4-6-11-23(29)28-30/h1,8-10,13-16,30H,4-7,11-12H2,2H3,(H,28,29)(H,25,26,27)
Standard InCHIKey:  PLIVFNIUGLLCEK-UHFFFAOYSA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD5905

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
Intermediate Similarity 0.8498 NPC56271
Intermediate Similarity 0.7623 NPC472067
Intermediate Similarity 0.7623 NPC472031
Intermediate Similarity 0.7623 NPC472066
Intermediate Similarity 0.7613 NPC472068
Intermediate Similarity 0.7544 NPC162530
Intermediate Similarity 0.7467 NPC266931
Intermediate Similarity 0.7424 NPC316981
Intermediate Similarity 0.7414 NPC173080
Intermediate Similarity 0.7411 NPC135887
Intermediate Similarity 0.7411 NPC199277
Intermediate Similarity 0.7404 NPC130570
Intermediate Similarity 0.7321 NPC315957
Intermediate Similarity 0.7318 NPC195268
Intermediate Similarity 0.7318 NPC133140
Intermediate Similarity 0.7296 NPC473513
Intermediate Similarity 0.7292 NPC160666
Intermediate Similarity 0.7273 NPC202605
Intermediate Similarity 0.7273 NPC112206
Intermediate Similarity 0.7269 NPC36229
Intermediate Similarity 0.7269 NPC16452
Intermediate Similarity 0.7269 NPC476581
Intermediate Similarity 0.7254 NPC30540
Intermediate Similarity 0.7234 NPC308906
Intermediate Similarity 0.723 NPC312872
Intermediate Similarity 0.7222 NPC144114
Intermediate Similarity 0.72 NPC476582
Intermediate Similarity 0.72 NPC476578
Intermediate Similarity 0.72 NPC4071
Intermediate Similarity 0.7198 NPC48353
Intermediate Similarity 0.7149 NPC162484
Intermediate Similarity 0.7143 NPC280272
Intermediate Similarity 0.7137 NPC31930
Intermediate Similarity 0.7131 NPC51854
Intermediate Similarity 0.713 NPC193777
Intermediate Similarity 0.7119 NPC473822
Intermediate Similarity 0.7118 NPC285558
Intermediate Similarity 0.7112 NPC290689
Intermediate Similarity 0.7102 NPC295228
Intermediate Similarity 0.7093 NPC234197
Intermediate Similarity 0.7092 NPC9729
Intermediate Similarity 0.7091 NPC204385
Intermediate Similarity 0.7074 NPC223427
Intermediate Similarity 0.7069 NPC201697
Intermediate Similarity 0.7051 NPC53069
Intermediate Similarity 0.7051 NPC202768
Intermediate Similarity 0.7051 NPC296482
Intermediate Similarity 0.7026 NPC475910
Intermediate Similarity 0.7026 NPC18348
Intermediate Similarity 0.7017 NPC193267
Intermediate Similarity 0.7017 NPC213530
Intermediate Similarity 0.7009 NPC164664
Intermediate Similarity 0.7009 NPC208284
Intermediate Similarity 0.7 NPC477805
Intermediate Similarity 0.7 NPC477796
Intermediate Similarity 0.7 NPC118121
Intermediate Similarity 0.7 NPC477795
Intermediate Similarity 0.7 NPC477806
Remote Similarity 0.6996 NPC252251
Remote Similarity 0.6992 NPC235076
Remote Similarity 0.6991 NPC251090
Remote Similarity 0.6986 NPC477891
Remote Similarity 0.6983 NPC313189
Remote Similarity 0.6982 NPC66083
Remote Similarity 0.6978 NPC307963
Remote Similarity 0.6975 NPC100079
Remote Similarity 0.6975 NPC23614
Remote Similarity 0.6975 NPC204446
Remote Similarity 0.6966 NPC188420
Remote Similarity 0.6966 NPC219664
Remote Similarity 0.6957 NPC475085
Remote Similarity 0.6957 NPC291535
Remote Similarity 0.6957 NPC475112
Remote Similarity 0.6953 NPC303374
Remote Similarity 0.6953 NPC476465
Remote Similarity 0.6949 NPC469592
Remote Similarity 0.6949 NPC478074
Remote Similarity 0.6949 NPC149471
Remote Similarity 0.6949 NPC471080
Remote Similarity 0.6949 NPC271215
Remote Similarity 0.6948 NPC41501
Remote Similarity 0.6947 NPC131017
Remote Similarity 0.6946 NPC250178
Remote Similarity 0.6944 NPC208060
Remote Similarity 0.6943 NPC329747
Remote Similarity 0.6943 NPC477019
Remote Similarity 0.694 NPC476106
Remote Similarity 0.6939 NPC201508
Remote Similarity 0.6939 NPC477531
Remote Similarity 0.693 NPC72211
Remote Similarity 0.6914 NPC214980
Remote Similarity 0.6913 NPC232727
Remote Similarity 0.6909 NPC206201
Remote Similarity 0.6907 NPC203168
Remote Similarity 0.6907 NPC96405
Remote Similarity 0.6907 NPC171409
Remote Similarity 0.6906 NPC254762
Remote Similarity 0.6904 NPC469594
Remote Similarity 0.6898 NPC209174
Remote Similarity 0.6898 NPC476686
Remote Similarity 0.6898 NPC476688
Remote Similarity 0.6898 NPC105758
Remote Similarity 0.6894 NPC167860
Remote Similarity 0.6894 NPC123976
Remote Similarity 0.6886 NPC70956
Remote Similarity 0.6886 NPC243834
Remote Similarity 0.6885 NPC187145
Remote Similarity 0.6884 NPC278874
Remote Similarity 0.6883 NPC96584
Remote Similarity 0.6883 NPC66815
Remote Similarity 0.6883 NPC255800
Remote Similarity 0.6875 NPC230805
Remote Similarity 0.6875 NPC46451
Remote Similarity 0.6872 NPC326634
Remote Similarity 0.687 NPC176538
Remote Similarity 0.6867 NPC472111
Remote Similarity 0.6867 NPC473183
Remote Similarity 0.686 NPC122463
Remote Similarity 0.6855 NPC277351
Remote Similarity 0.6851 NPC469589
Remote Similarity 0.6849 NPC283152
Remote Similarity 0.6847 NPC62069
Remote Similarity 0.6846 NPC174049
Remote Similarity 0.6844 NPC76748
Remote Similarity 0.6844 NPC200888
Remote Similarity 0.6842 NPC70259
Remote Similarity 0.6838 NPC135549
Remote Similarity 0.6835 NPC251160
Remote Similarity 0.6832 NPC132385
Remote Similarity 0.6828 NPC279401
Remote Similarity 0.6828 NPC79293
Remote Similarity 0.6824 NPC270515
Remote Similarity 0.6822 NPC11464
Remote Similarity 0.682 NPC170114
Remote Similarity 0.6816 NPC110151
Remote Similarity 0.6815 NPC473182
Remote Similarity 0.6814 NPC92111
Remote Similarity 0.68 NPC296527
Remote Similarity 0.6798 NPC205934
Remote Similarity 0.6798 NPC43787
Remote Similarity 0.6797 NPC329793
Remote Similarity 0.6795 NPC470164
Remote Similarity 0.6795 NPC323345
Remote Similarity 0.6793 NPC242923
Remote Similarity 0.6787 NPC473184
Remote Similarity 0.6784 NPC99666
Remote Similarity 0.6778 NPC470549
Remote Similarity 0.6776 NPC224632
Remote Similarity 0.6771 NPC84478
Remote Similarity 0.6767 NPC267423
Remote Similarity 0.6765 NPC471603
Remote Similarity 0.6753 NPC287437
Remote Similarity 0.6752 NPC47059
Remote Similarity 0.6752 NPC274291
Remote Similarity 0.6752 NPC329708
Remote Similarity 0.6752 NPC264166
Remote Similarity 0.6752 NPC118832
Remote Similarity 0.6752 NPC165349
Remote Similarity 0.6749 NPC310118
Remote Similarity 0.6749 NPC60621
Remote Similarity 0.6749 NPC477532
Remote Similarity 0.6743 NPC258773
Remote Similarity 0.6739 NPC474188
Remote Similarity 0.6739 NPC153042
Remote Similarity 0.6737 NPC470931
Remote Similarity 0.6736 NPC236668
Remote Similarity 0.6726 NPC176127
Remote Similarity 0.6724 NPC121772
Remote Similarity 0.6721 NPC471762
Remote Similarity 0.672 NPC208898
Remote Similarity 0.6714 NPC26850
Remote Similarity 0.6708 NPC477533
Remote Similarity 0.6708 NPC146976
Remote Similarity 0.6707 NPC132631
Remote Similarity 0.6707 NPC103687
Remote Similarity 0.6706 NPC284141
Remote Similarity 0.6698 NPC177404
Remote Similarity 0.6696 NPC194967
Remote Similarity 0.6695 NPC476044
Remote Similarity 0.6695 NPC470586
Remote Similarity 0.6694 NPC469792
Remote Similarity 0.6693 NPC171393
Remote Similarity 0.6693 NPC39092
Remote Similarity 0.6693 NPC295452
Remote Similarity 0.6681 NPC5145
Remote Similarity 0.6681 NPC471304
Remote Similarity 0.6681 NPC475070
Remote Similarity 0.668 NPC473185
Remote Similarity 0.668 NPC157931
Remote Similarity 0.668 NPC477110
Remote Similarity 0.6667 NPC35761
Remote Similarity 0.6667 NPC17565
Remote Similarity 0.6667 NPC188400
Remote Similarity 0.6667 NPC477111
Remote Similarity 0.6667 NPC6786
Remote Similarity 0.6654 NPC217554
Remote Similarity 0.6653 NPC12100
Remote Similarity 0.6653 NPC476997
Remote Similarity 0.6653 NPC237978
Remote Similarity 0.6653 NPC304183

Drug Structure

External Identifiers

TTD   DNCL002259
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   24756910
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  434.20
ALogP  -1.1649
MLogP  3.22
XLogP  4.95
HDA  4
HBD  3
Rotatable Bonds  14
TPSA  109.09
RO5 Violation  1