Drug Information

Drug ID:  NPD6268
Drug Name:  Xl-019
Molecular Formula:  C25H28N6O2
Canonical SMILES:  O=C(C1CCCN1)Nc1ccc(cc1)c1ccnc(n1)Nc1ccc(cc1)N1CCOCC1
Standard InCHI:  InChI=1S/C25H28N6O2/c32-24(23-2-1-12-26-23)28-19-5-3-18(4-6-19)22-11-13-27-25(30-22)29-20-7-9-21(10-8-20)31-14-16-33-17-15-31/h3-11,13,23,26H,1-2,12,14-17H2,(H,28,32)(H,27,29,30)
Standard InCHIKey:  ISOCDPQFIXDIMS-UHFFFAOYSA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD6268

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 0.7536 NPC470731
Intermediate Similarity 0.7454 NPC476817
Intermediate Similarity 0.7407 NPC327095
Intermediate Similarity 0.7407 NPC312942
Intermediate Similarity 0.7374 NPC94752
Intermediate Similarity 0.7373 NPC40455
Intermediate Similarity 0.7339 NPC19170
Intermediate Similarity 0.7296 NPC16659
Intermediate Similarity 0.729 NPC470732
Intermediate Similarity 0.7245 NPC265710
Intermediate Similarity 0.7245 NPC11126
Intermediate Similarity 0.724 NPC297862
Intermediate Similarity 0.7215 NPC64216
Intermediate Similarity 0.7207 NPC69843
Intermediate Similarity 0.7204 NPC116555
Intermediate Similarity 0.7196 NPC54744
Intermediate Similarity 0.7186 NPC228835
Intermediate Similarity 0.7179 NPC317054
Intermediate Similarity 0.7169 NPC253987
Intermediate Similarity 0.715 NPC471193
Intermediate Similarity 0.715 NPC471194
Intermediate Similarity 0.715 NPC99939
Intermediate Similarity 0.715 NPC308931
Intermediate Similarity 0.7143 NPC281049
Intermediate Similarity 0.713 NPC471192
Intermediate Similarity 0.713 NPC477175
Intermediate Similarity 0.713 NPC470730
Intermediate Similarity 0.7128 NPC161861
Intermediate Similarity 0.7114 NPC141612
Intermediate Similarity 0.7114 NPC135601
Intermediate Similarity 0.7114 NPC17273
Intermediate Similarity 0.7107 NPC240088
Intermediate Similarity 0.7107 NPC473380
Intermediate Similarity 0.7103 NPC72956
Intermediate Similarity 0.7098 NPC475969
Intermediate Similarity 0.7098 NPC475859
Intermediate Similarity 0.7098 NPC56233
Intermediate Similarity 0.7097 NPC267811
Intermediate Similarity 0.7089 NPC478158
Intermediate Similarity 0.7079 NPC17059
Intermediate Similarity 0.707 NPC153980
Intermediate Similarity 0.707 NPC6865
Intermediate Similarity 0.7067 NPC165743
Intermediate Similarity 0.7062 NPC473376
Intermediate Similarity 0.7051 NPC177996
Intermediate Similarity 0.7051 NPC147983
Intermediate Similarity 0.7031 NPC470203
Intermediate Similarity 0.7018 NPC238945
Intermediate Similarity 0.7015 NPC467063
Intermediate Similarity 0.7005 NPC478157
Remote Similarity 0.6979 NPC470204
Remote Similarity 0.6971 NPC167710
Remote Similarity 0.6957 NPC294693
Remote Similarity 0.6947 NPC476219
Remote Similarity 0.6944 NPC320968
Remote Similarity 0.6944 NPC54981
Remote Similarity 0.6942 NPC216550
Remote Similarity 0.6938 NPC474389
Remote Similarity 0.6931 NPC21429
Remote Similarity 0.6919 NPC469938
Remote Similarity 0.6916 NPC54420
Remote Similarity 0.6907 NPC478184
Remote Similarity 0.6903 NPC470729
Remote Similarity 0.6903 NPC477176
Remote Similarity 0.6897 NPC133003
Remote Similarity 0.6881 NPC143533
Remote Similarity 0.6878 NPC213629
Remote Similarity 0.6875 NPC474196
Remote Similarity 0.6872 NPC477177
Remote Similarity 0.6872 NPC474877
Remote Similarity 0.6861 NPC155444
Remote Similarity 0.6857 NPC171317
Remote Similarity 0.6856 NPC194881
Remote Similarity 0.6854 NPC317701
Remote Similarity 0.6852 NPC162860
Remote Similarity 0.685 NPC145885
Remote Similarity 0.685 NPC84827
Remote Similarity 0.685 NPC14113
Remote Similarity 0.6847 NPC477003
Remote Similarity 0.6842 NPC89987
Remote Similarity 0.6837 NPC49217
Remote Similarity 0.6824 NPC295452
Remote Similarity 0.6824 NPC171393
Remote Similarity 0.6821 NPC478182
Remote Similarity 0.6821 NPC271797
Remote Similarity 0.6821 NPC21174
Remote Similarity 0.6816 NPC12649
Remote Similarity 0.6812 NPC117244
Remote Similarity 0.6812 NPC473763
Remote Similarity 0.6812 NPC63279
Remote Similarity 0.6806 NPC71238
Remote Similarity 0.6804 NPC122141
Remote Similarity 0.6804 NPC282247
Remote Similarity 0.6796 NPC472289
Remote Similarity 0.6791 NPC472064
Remote Similarity 0.6789 NPC40070
Remote Similarity 0.6784 NPC191382
Remote Similarity 0.6784 NPC56109
Remote Similarity 0.6783 NPC297642
Remote Similarity 0.6782 NPC314281
Remote Similarity 0.6782 NPC40530
Remote Similarity 0.6782 NPC469896
Remote Similarity 0.6771 NPC474195
Remote Similarity 0.6769 NPC225018
Remote Similarity 0.6766 NPC157583
Remote Similarity 0.6758 NPC75634
Remote Similarity 0.6755 NPC204141
Remote Similarity 0.6754 NPC470233
Remote Similarity 0.6753 NPC293487
Remote Similarity 0.6753 NPC300238
Remote Similarity 0.674 NPC186351
Remote Similarity 0.6735 NPC317105
Remote Similarity 0.6731 NPC476460
Remote Similarity 0.6719 NPC325903
Remote Similarity 0.6716 NPC470205
Remote Similarity 0.6716 NPC102755
Remote Similarity 0.6716 NPC280852
Remote Similarity 0.6715 NPC103119
Remote Similarity 0.6715 NPC321708
Remote Similarity 0.6698 NPC34837
Remote Similarity 0.6698 NPC265576
Remote Similarity 0.6698 NPC473640
Remote Similarity 0.6696 NPC267078
Remote Similarity 0.6696 NPC935
Remote Similarity 0.6684 NPC476297
Remote Similarity 0.6684 NPC114209
Remote Similarity 0.6683 NPC68354
Remote Similarity 0.6683 NPC237188
Remote Similarity 0.6682 NPC469308
Remote Similarity 0.6682 NPC245916
Remote Similarity 0.6682 NPC475506
Remote Similarity 0.6667 NPC470440
Remote Similarity 0.6667 NPC220797
Remote Similarity 0.6667 NPC251936
Remote Similarity 0.6667 NPC56765
Remote Similarity 0.6667 NPC188821
Remote Similarity 0.6667 NPC201266
Remote Similarity 0.6667 NPC478183
Remote Similarity 0.6667 NPC474318
Remote Similarity 0.6667 NPC153123
Remote Similarity 0.6667 NPC474180
Remote Similarity 0.6667 NPC100321
Remote Similarity 0.6667 NPC475914
Remote Similarity 0.6667 NPC474357
Remote Similarity 0.6667 NPC268744
Remote Similarity 0.6667 NPC475258
Remote Similarity 0.6652 NPC470323
Remote Similarity 0.6651 NPC155143
Remote Similarity 0.6651 NPC476874
Remote Similarity 0.665 NPC283219
Remote Similarity 0.665 NPC126709
Remote Similarity 0.665 NPC248041
Remote Similarity 0.6649 NPC314102
Remote Similarity 0.6649 NPC251722
Remote Similarity 0.6649 NPC65408
Remote Similarity 0.6649 NPC282531
Remote Similarity 0.6639 NPC314882
Remote Similarity 0.6637 NPC477715
Remote Similarity 0.6636 NPC269203
Remote Similarity 0.6636 NPC166209
Remote Similarity 0.6636 NPC13456
Remote Similarity 0.6636 NPC77241
Remote Similarity 0.6633 NPC63751
Remote Similarity 0.6632 NPC143872
Remote Similarity 0.6622 NPC272174
Remote Similarity 0.6619 NPC472113
Remote Similarity 0.6619 NPC272458
Remote Similarity 0.6618 NPC24864
Remote Similarity 0.6618 NPC91179
Remote Similarity 0.6618 NPC476527
Remote Similarity 0.6618 NPC88110
Remote Similarity 0.6607 NPC477714
Remote Similarity 0.6603 NPC324091
Remote Similarity 0.6603 NPC472112
Remote Similarity 0.6602 NPC165495
Remote Similarity 0.6602 NPC108011
Remote Similarity 0.6601 NPC14325
Remote Similarity 0.6601 NPC284775
Remote Similarity 0.6601 NPC28848
Remote Similarity 0.66 NPC32534
Remote Similarity 0.6599 NPC478185
Remote Similarity 0.6598 NPC120070
Remote Similarity 0.6597 NPC469811
Remote Similarity 0.6592 NPC472027
Remote Similarity 0.6589 NPC293917
Remote Similarity 0.6589 NPC313421
Remote Similarity 0.6588 NPC326422
Remote Similarity 0.6585 NPC233936
Remote Similarity 0.6585 NPC191415
Remote Similarity 0.6585 NPC307191
Remote Similarity 0.6584 NPC203468
Remote Similarity 0.6584 NPC37423
Remote Similarity 0.6584 NPC110500
Remote Similarity 0.6584 NPC275305
Remote Similarity 0.6584 NPC149155
Remote Similarity 0.6582 NPC474880
Remote Similarity 0.6582 NPC475990
Remote Similarity 0.6582 NPC221786
Remote Similarity 0.658 NPC469975
Remote Similarity 0.6579 NPC125597

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  444.23
ALogP  -2.2916
MLogP  3.33
XLogP  3.345
HDA  8
HBD  3
Rotatable Bonds  7
TPSA  91.41
RO5 Violation  0