Drug Information

Drug ID:  NPD7445
Drug Name:  Gsk-1070916
Molecular Formula:  C30H33N7O
Canonical SMILES:  CCn1nc(c(c1)c1ccnc2c1cc([nH]2)c1cccc(c1)CN(C)C)c1ccc(cc1)NC(=O)N(C)C
Standard InCHI:  InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
Standard InCHIKey:  QTBWCSQGBMPECM-UHFFFAOYSA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD7445

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 0.7656 NPC317054
Intermediate Similarity 0.744 NPC469308
Intermediate Similarity 0.7411 NPC16659
Intermediate Similarity 0.7397 NPC130570
Intermediate Similarity 0.7382 NPC317105
Intermediate Similarity 0.7361 NPC267811
Intermediate Similarity 0.736 NPC265710
Intermediate Similarity 0.733 NPC470203
Intermediate Similarity 0.7311 NPC116555
Intermediate Similarity 0.731 NPC240088
Intermediate Similarity 0.731 NPC473380
Intermediate Similarity 0.7296 NPC471579
Intermediate Similarity 0.7277 NPC44773
Intermediate Similarity 0.7277 NPC215584
Intermediate Similarity 0.7277 NPC470204
Intermediate Similarity 0.7273 NPC53947
Intermediate Similarity 0.7204 NPC288838
Intermediate Similarity 0.7173 NPC216643
Intermediate Similarity 0.7172 NPC280852
Intermediate Similarity 0.7143 NPC470233
Intermediate Similarity 0.7135 NPC92796
Intermediate Similarity 0.7135 NPC135141
Intermediate Similarity 0.7098 NPC122141
Intermediate Similarity 0.7094 NPC308931
Intermediate Similarity 0.7094 NPC99939
Intermediate Similarity 0.7047 NPC56765
Intermediate Similarity 0.7041 NPC49217
Intermediate Similarity 0.7021 NPC143872
Intermediate Similarity 0.7018 NPC471603
Intermediate Similarity 0.7016 NPC325903
Intermediate Similarity 0.7016 NPC200214
Remote Similarity 0.6979 NPC120070
Remote Similarity 0.6943 NPC935
Remote Similarity 0.6943 NPC267078
Remote Similarity 0.6939 NPC90723
Remote Similarity 0.6935 NPC469779
Remote Similarity 0.6935 NPC469780
Remote Similarity 0.6935 NPC469784
Remote Similarity 0.6935 NPC469767
Remote Similarity 0.6935 NPC469783
Remote Similarity 0.6935 NPC469761
Remote Similarity 0.6935 NPC469768
Remote Similarity 0.693 NPC69843
Remote Similarity 0.6923 NPC229173
Remote Similarity 0.6913 NPC474357
Remote Similarity 0.69 NPC470323
Remote Similarity 0.6898 NPC469766
Remote Similarity 0.6895 NPC114209
Remote Similarity 0.6895 NPC201380
Remote Similarity 0.6895 NPC179787
Remote Similarity 0.6882 NPC110126
Remote Similarity 0.6882 NPC73767
Remote Similarity 0.6881 NPC59269
Remote Similarity 0.6878 NPC204141
Remote Similarity 0.6875 NPC231536
Remote Similarity 0.6872 NPC206819
Remote Similarity 0.6872 NPC300238
Remote Similarity 0.6872 NPC318065
Remote Similarity 0.6865 NPC314102
Remote Similarity 0.6865 NPC251722
Remote Similarity 0.6863 NPC307191
Remote Similarity 0.6859 NPC321911
Remote Similarity 0.6857 NPC474180
Remote Similarity 0.6857 NPC188821
Remote Similarity 0.6842 NPC63545
Remote Similarity 0.6833 NPC282247
Remote Similarity 0.6823 NPC24678
Remote Similarity 0.6823 NPC105818
Remote Similarity 0.6818 NPC54981
Remote Similarity 0.6816 NPC477611
Remote Similarity 0.6806 NPC317701
Remote Similarity 0.6806 NPC469811
Remote Similarity 0.6804 NPC476219
Remote Similarity 0.6802 NPC225018
Remote Similarity 0.68 NPC194411
Remote Similarity 0.6789 NPC470440
Remote Similarity 0.6789 NPC314372
Remote Similarity 0.6786 NPC475990
Remote Similarity 0.6786 NPC474880
Remote Similarity 0.6786 NPC221786
Remote Similarity 0.6774 NPC473376
Remote Similarity 0.6774 NPC105127
Remote Similarity 0.6774 NPC84911
Remote Similarity 0.6772 NPC190296
Remote Similarity 0.6767 NPC180504
Remote Similarity 0.6763 NPC15102
Remote Similarity 0.6758 NPC314957
Remote Similarity 0.6753 NPC259644
Remote Similarity 0.6753 NPC469786
Remote Similarity 0.6753 NPC469765
Remote Similarity 0.6753 NPC469763
Remote Similarity 0.6753 NPC469760
Remote Similarity 0.6753 NPC25008
Remote Similarity 0.6753 NPC73952
Remote Similarity 0.6735 NPC286427
Remote Similarity 0.6735 NPC236711
Remote Similarity 0.6731 NPC135601
Remote Similarity 0.6731 NPC141612
Remote Similarity 0.6731 NPC17273
Remote Similarity 0.6731 NPC94752
Remote Similarity 0.6729 NPC474389
Remote Similarity 0.672 NPC261195
Remote Similarity 0.672 NPC96102
Remote Similarity 0.672 NPC29886
Remote Similarity 0.6719 NPC21605
Remote Similarity 0.6718 NPC212376
Remote Similarity 0.6718 NPC476297
Remote Similarity 0.6718 NPC80597
Remote Similarity 0.6718 NPC75540
Remote Similarity 0.6718 NPC211572
Remote Similarity 0.6718 NPC70922
Remote Similarity 0.6716 NPC474897
Remote Similarity 0.6715 NPC21429
Remote Similarity 0.6701 NPC41257
Remote Similarity 0.67 NPC275305
Remote Similarity 0.67 NPC37423
Remote Similarity 0.6696 NPC470731
Remote Similarity 0.6696 NPC470732
Remote Similarity 0.6683 NPC201634
Remote Similarity 0.6683 NPC478184
Remote Similarity 0.6683 NPC478182
Remote Similarity 0.6682 NPC71238
Remote Similarity 0.6682 NPC476460
Remote Similarity 0.6667 NPC59084
Remote Similarity 0.6667 NPC213629
Remote Similarity 0.665 NPC161861
Remote Similarity 0.665 NPC314919
Remote Similarity 0.6649 NPC40070
Remote Similarity 0.6649 NPC33421
Remote Similarity 0.6635 NPC108011
Remote Similarity 0.6634 NPC68354
Remote Similarity 0.6633 NPC253687
Remote Similarity 0.6632 NPC471957
Remote Similarity 0.6632 NPC473868
Remote Similarity 0.6632 NPC63157
Remote Similarity 0.662 NPC268744
Remote Similarity 0.662 NPC474318
Remote Similarity 0.662 NPC326422
Remote Similarity 0.662 NPC220797
Remote Similarity 0.662 NPC153123
Remote Similarity 0.662 NPC201266
Remote Similarity 0.662 NPC475914
Remote Similarity 0.6615 NPC159856
Remote Similarity 0.6602 NPC176199
Remote Similarity 0.6602 NPC215795
Remote Similarity 0.6601 NPC82331
Remote Similarity 0.6599 NPC469785
Remote Similarity 0.6596 NPC125746
Remote Similarity 0.6595 NPC179365
Remote Similarity 0.6595 NPC475450
Remote Similarity 0.6592 NPC320968
Remote Similarity 0.659 NPC269203
Remote Similarity 0.659 NPC13456
Remote Similarity 0.659 NPC166209
Remote Similarity 0.659 NPC77241
Remote Similarity 0.6588 NPC472289
Remote Similarity 0.6588 NPC321708
Remote Similarity 0.6584 NPC201700
Remote Similarity 0.6584 NPC63751
Remote Similarity 0.6579 NPC284635
Remote Similarity 0.6579 NPC279081
Remote Similarity 0.6579 NPC2949
Remote Similarity 0.6578 NPC198988
Remote Similarity 0.6573 NPC316018
Remote Similarity 0.6573 NPC316359
Remote Similarity 0.6573 NPC315617
Remote Similarity 0.6573 NPC314058
Remote Similarity 0.6571 NPC474707
Remote Similarity 0.6569 NPC39092
Remote Similarity 0.6567 NPC17751
Remote Similarity 0.6567 NPC280864
Remote Similarity 0.6566 NPC469762
Remote Similarity 0.6562 NPC6865
Remote Similarity 0.6562 NPC153980
Remote Similarity 0.6561 NPC169433
Remote Similarity 0.6559 NPC473930
Remote Similarity 0.6553 NPC284775
Remote Similarity 0.6545 NPC197068
Remote Similarity 0.6542 NPC304203
Remote Similarity 0.654 NPC17059
Remote Similarity 0.6535 NPC160105
Remote Similarity 0.6533 NPC54744
Remote Similarity 0.6533 NPC293487
Remote Similarity 0.6528 NPC86288
Remote Similarity 0.6526 NPC88097
Remote Similarity 0.6522 NPC11126
Remote Similarity 0.6518 NPC72956
Remote Similarity 0.6517 NPC311276
Remote Similarity 0.6515 NPC51054
Remote Similarity 0.6513 NPC282531
Remote Similarity 0.6509 NPC65215
Remote Similarity 0.6509 NPC173028
Remote Similarity 0.6507 NPC470205
Remote Similarity 0.6505 NPC82295
Remote Similarity 0.6505 NPC101165
Remote Similarity 0.6505 NPC474958
Remote Similarity 0.6498 NPC265576
Remote Similarity 0.6492 NPC230002
Remote Similarity 0.6492 NPC115611
Remote Similarity 0.6491 NPC477714

Drug Structure

External Identifiers

TTD   DCL001072
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   46885626
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  507.27
ALogP  -0.2482
MLogP  3.88
XLogP  4.61
HDA  8
HBD  2
Rotatable Bonds  14
TPSA  82.08
RO5 Violation  0