Drug Information

Drug ID:  NPD4441
Drug Name:  Glasdegib
Molecular Formula:  C21H22N6O
Canonical SMILES:  N#Cc1ccc(cc1)NC(=N[C@@H]1CCN([C@H](C1)c1nc2c([nH]1)cccc2)C)O
Standard InCHI:  InChI=1S/C21H22N6O/c1-27-11-10-16(24-21(28)23-15-8-6-14(13-22)7-9-15)12-19(27)20-25-17-4-2-3-5-18(17)26-20/h2-9,16,19H,10-12H2,1H3,(H,25,26)(H2,23,24,28)/t16-,19-/m1/s1
Standard InCHIKey:  SFNSLLSYNZWZQG-VQIMIIECSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD4441

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 0.8405 NPC114209
Intermediate Similarity 0.7901 NPC216159
Intermediate Similarity 0.7803 NPC300238
Intermediate Similarity 0.7725 NPC42483
Intermediate Similarity 0.7667 NPC317054
Intermediate Similarity 0.7529 NPC204141
Intermediate Similarity 0.7429 NPC476219
Intermediate Similarity 0.7416 NPC470203
Intermediate Similarity 0.736 NPC470204
Intermediate Similarity 0.7347 NPC469308
Intermediate Similarity 0.733 NPC476297
Intermediate Similarity 0.7299 NPC282531
Intermediate Similarity 0.7232 NPC120070
Intermediate Similarity 0.7193 NPC115611
Intermediate Similarity 0.7167 NPC122141
Intermediate Similarity 0.7135 NPC88097
Intermediate Similarity 0.7101 NPC198988
Intermediate Similarity 0.7093 NPC284635
Intermediate Similarity 0.7073 NPC471603
Intermediate Similarity 0.7059 NPC325252
Intermediate Similarity 0.7052 NPC63157
Intermediate Similarity 0.7052 NPC473868
Intermediate Similarity 0.7045 NPC21605
Intermediate Similarity 0.7022 NPC469975
Intermediate Similarity 0.7018 NPC125746
Intermediate Similarity 0.7017 NPC475990
Intermediate Similarity 0.7017 NPC474880
Intermediate Similarity 0.7017 NPC221786
Remote Similarity 0.6995 NPC247987
Remote Similarity 0.6994 NPC59084
Remote Similarity 0.6983 NPC325903
Remote Similarity 0.6978 NPC229173
Remote Similarity 0.6966 NPC33421
Remote Similarity 0.6963 NPC187145
Remote Similarity 0.6949 NPC201380
Remote Similarity 0.6949 NPC179787
Remote Similarity 0.694 NPC225018
Remote Similarity 0.6932 NPC470440
Remote Similarity 0.6911 NPC307191
Remote Similarity 0.691 NPC321911
Remote Similarity 0.6897 NPC2949
Remote Similarity 0.6893 NPC63545
Remote Similarity 0.6891 NPC476341
Remote Similarity 0.6878 NPC280852
Remote Similarity 0.6878 NPC71238
Remote Similarity 0.6878 NPC116555
Remote Similarity 0.6875 NPC471609
Remote Similarity 0.6862 NPC314557
Remote Similarity 0.6856 NPC135601
Remote Similarity 0.6856 NPC141612
Remote Similarity 0.6856 NPC17273
Remote Similarity 0.6854 NPC469811
Remote Similarity 0.6839 NPC21429
Remote Similarity 0.6828 NPC49217
Remote Similarity 0.6825 NPC189812
Remote Similarity 0.6825 NPC329688
Remote Similarity 0.6811 NPC21174
Remote Similarity 0.6811 NPC271797
Remote Similarity 0.6811 NPC317105
Remote Similarity 0.6791 NPC317430
Remote Similarity 0.6789 NPC315715
Remote Similarity 0.6779 NPC54981
Remote Similarity 0.6777 NPC267811
Remote Similarity 0.6776 NPC236711
Remote Similarity 0.6772 NPC472123
Remote Similarity 0.6771 NPC16659
Remote Similarity 0.6763 NPC218268
Remote Similarity 0.6758 NPC38736
Remote Similarity 0.6755 NPC474897
Remote Similarity 0.6753 NPC108011
Remote Similarity 0.6753 NPC472294
Remote Similarity 0.674 NPC470233
Remote Similarity 0.6739 NPC56765
Remote Similarity 0.6725 NPC475450
Remote Similarity 0.6725 NPC179365
Remote Similarity 0.6722 NPC37548
Remote Similarity 0.6719 NPC265710
Remote Similarity 0.6704 NPC143872
Remote Similarity 0.6684 NPC2165
Remote Similarity 0.6684 NPC195507
Remote Similarity 0.6684 NPC208060
Remote Similarity 0.6667 NPC22079
Remote Similarity 0.6667 NPC240088
Remote Similarity 0.6667 NPC477134
Remote Similarity 0.6667 NPC473380
Remote Similarity 0.6667 NPC194411
Remote Similarity 0.6649 NPC477891
Remote Similarity 0.6648 NPC314372
Remote Similarity 0.6635 NPC282247
Remote Similarity 0.6632 NPC476686
Remote Similarity 0.6632 NPC82331
Remote Similarity 0.6632 NPC476688
Remote Similarity 0.6632 NPC105758
Remote Similarity 0.663 NPC124005
Remote Similarity 0.6629 NPC190296
Remote Similarity 0.6627 NPC250361
Remote Similarity 0.6615 NPC474958
Remote Similarity 0.6614 NPC278874
Remote Similarity 0.6613 NPC44773
Remote Similarity 0.6613 NPC215584
Remote Similarity 0.661 NPC230002
Remote Similarity 0.661 NPC279081
Remote Similarity 0.6608 NPC473587
Remote Similarity 0.6601 NPC265576
Remote Similarity 0.6597 NPC161861
Remote Similarity 0.6593 NPC24678
Remote Similarity 0.6593 NPC105818
Remote Similarity 0.6592 NPC242556
Remote Similarity 0.6591 NPC69843
Remote Similarity 0.659 NPC473930
Remote Similarity 0.6587 NPC41174
Remote Similarity 0.6578 NPC16667
Remote Similarity 0.6576 NPC470507
Remote Similarity 0.6575 NPC470111
Remote Similarity 0.657 NPC475428
Remote Similarity 0.6562 NPC37423
Remote Similarity 0.6562 NPC275305
Remote Similarity 0.6559 NPC135141
Remote Similarity 0.6559 NPC318065
Remote Similarity 0.6559 NPC206819
Remote Similarity 0.6559 NPC92796
Remote Similarity 0.6554 NPC73767
Remote Similarity 0.6554 NPC110126
Remote Similarity 0.655 NPC473762
Remote Similarity 0.6541 NPC285469
Remote Similarity 0.6538 NPC288445
Remote Similarity 0.6538 NPC187951
Remote Similarity 0.6536 NPC20144
Remote Similarity 0.6534 NPC314102
Remote Similarity 0.6534 NPC251722
Remote Similarity 0.6532 NPC471322
Remote Similarity 0.6531 NPC472108
Remote Similarity 0.6531 NPC19679
Remote Similarity 0.6531 NPC139291
Remote Similarity 0.6526 NPC63751
Remote Similarity 0.6522 NPC469760
Remote Similarity 0.6522 NPC25008
Remote Similarity 0.6522 NPC259644
Remote Similarity 0.6522 NPC469786
Remote Similarity 0.6522 NPC232798
Remote Similarity 0.6522 NPC469765
Remote Similarity 0.6522 NPC469763
Remote Similarity 0.6522 NPC73952
Remote Similarity 0.6517 NPC469768
Remote Similarity 0.6517 NPC469783
Remote Similarity 0.6517 NPC469784
Remote Similarity 0.6517 NPC469761
Remote Similarity 0.6517 NPC469767
Remote Similarity 0.6517 NPC469780
Remote Similarity 0.6517 NPC469779
Remote Similarity 0.6514 NPC130570
Remote Similarity 0.6503 NPC53947
Remote Similarity 0.6503 NPC143156
Remote Similarity 0.6503 NPC40070
Remote Similarity 0.65 NPC231536
Remote Similarity 0.6495 NPC68354
Remote Similarity 0.6489 NPC253687
Remote Similarity 0.6486 NPC75540
Remote Similarity 0.6486 NPC70922
Remote Similarity 0.6486 NPC212376
Remote Similarity 0.6486 NPC80597
Remote Similarity 0.6486 NPC211572
Remote Similarity 0.6484 NPC471957
Remote Similarity 0.648 NPC88121
Remote Similarity 0.648 NPC144114
Remote Similarity 0.648 NPC469766
Remote Similarity 0.6473 NPC158055
Remote Similarity 0.6471 NPC41257
Remote Similarity 0.6465 NPC133003
Remote Similarity 0.6465 NPC15102
Remote Similarity 0.6464 NPC159856
Remote Similarity 0.6462 NPC215795
Remote Similarity 0.6462 NPC176199
Remote Similarity 0.6461 NPC104483
Remote Similarity 0.6455 NPC478182
Remote Similarity 0.6455 NPC90723
Remote Similarity 0.6455 NPC271734
Remote Similarity 0.6455 NPC478184
Remote Similarity 0.6455 NPC476118
Remote Similarity 0.6452 NPC184476
Remote Similarity 0.6447 NPC470205
Remote Similarity 0.6441 NPC105127
Remote Similarity 0.6441 NPC150259
Remote Similarity 0.6441 NPC84911
Remote Similarity 0.6432 NPC94752
Remote Similarity 0.6429 NPC88110
Remote Similarity 0.6429 NPC288838
Remote Similarity 0.6429 NPC478186
Remote Similarity 0.6429 NPC129042
Remote Similarity 0.6421 NPC274229
Remote Similarity 0.6418 NPC324091
Remote Similarity 0.6417 NPC299594
Remote Similarity 0.6417 NPC286427
Remote Similarity 0.6412 NPC122718
Remote Similarity 0.6411 NPC475070
Remote Similarity 0.641 NPC59269
Remote Similarity 0.6406 NPC280548
Remote Similarity 0.6387 NPC49954
Remote Similarity 0.6387 NPC160105
Remote Similarity 0.6387 NPC474561

Drug Structure

External Identifiers

TTD   DNCL002195
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   25166913
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  374.19
ALogP  -1.122
MLogP  3
XLogP  3.801
HDA  7
HBD  3
Rotatable Bonds  6
TPSA  100.33
RO5 Violation  0