Drug Information

Drug ID:  NPD6572
Drug Name:  Crenolanib Besylate
Molecular Formula:  C26H29N5O2.C6H6O3S
Canonical SMILES:  OS(=O)(=O)c1ccccc1.NC1CCN(CC1)c1cccc2c1nc(cc2)n1cnc2c1ccc(c2)OCC1(C)COC1
Standard InCHI:  InChI=1S/C26H29N5O2.C6H6O3S/c1-26(14-32-15-26)16-33-20-6-7-22-21(13-20)28-17-31(22)24-8-5-18-3-2-4-23(25(18)29-24)30-11-9-19(27)10-12-30;7-10(8,9)6-4-2-1-3-5-6/h2-8,13,17,19H,9-12,14-16,27H2,1H3;1-5H,(H,7,8,9)
Standard InCHIKey:  ARQUTWAXTHJROR-UHFFFAOYSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD6572

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 0.7714 NPC56271
Intermediate Similarity 0.7712 NPC160666
Intermediate Similarity 0.7667 NPC30540
Intermediate Similarity 0.7613 NPC315957
Intermediate Similarity 0.7585 NPC187145
Intermediate Similarity 0.7544 NPC167860
Intermediate Similarity 0.7544 NPC123976
Intermediate Similarity 0.7479 NPC314954
Intermediate Similarity 0.7436 NPC193267
Intermediate Similarity 0.7436 NPC213530
Intermediate Similarity 0.732 NPC472066
Intermediate Similarity 0.732 NPC472067
Intermediate Similarity 0.732 NPC472031
Intermediate Similarity 0.7311 NPC130570
Intermediate Similarity 0.7303 NPC115595
Intermediate Similarity 0.7293 NPC472111
Intermediate Similarity 0.7269 NPC232727
Intermediate Similarity 0.7253 NPC471603
Intermediate Similarity 0.7249 NPC285558
Intermediate Similarity 0.7225 NPC176538
Intermediate Similarity 0.7215 NPC250178
Intermediate Similarity 0.7198 NPC174672
Intermediate Similarity 0.7178 NPC2497
Intermediate Similarity 0.7172 NPC469554
Intermediate Similarity 0.7171 NPC472068
Intermediate Similarity 0.7124 NPC174758
Intermediate Similarity 0.7113 NPC472099
Intermediate Similarity 0.7102 NPC101543
Intermediate Similarity 0.7085 NPC295228
Intermediate Similarity 0.7082 NPC82548
Intermediate Similarity 0.708 NPC39092
Intermediate Similarity 0.7074 NPC121772
Intermediate Similarity 0.7064 NPC242923
Intermediate Similarity 0.7064 NPC208284
Intermediate Similarity 0.7056 NPC223427
Intermediate Similarity 0.7051 NPC469589
Intermediate Similarity 0.7037 NPC227908
Intermediate Similarity 0.7034 NPC264176
Intermediate Similarity 0.7026 NPC475070
Intermediate Similarity 0.7012 NPC310118
Intermediate Similarity 0.7009 NPC475910
Intermediate Similarity 0.7004 NPC469592
Intermediate Similarity 0.7004 NPC471080
Intermediate Similarity 0.7 NPC19872
Intermediate Similarity 0.7 NPC329747
Intermediate Similarity 0.7 NPC329793
Remote Similarity 0.697 NPC470586
Remote Similarity 0.6962 NPC472098
Remote Similarity 0.6946 NPC152768
Remote Similarity 0.6946 NPC170114
Remote Similarity 0.6946 NPC148183
Remote Similarity 0.6946 NPC274982
Remote Similarity 0.6944 NPC295452
Remote Similarity 0.6944 NPC171393
Remote Similarity 0.6943 NPC267928
Remote Similarity 0.6939 NPC110151
Remote Similarity 0.6936 NPC476465
Remote Similarity 0.6933 NPC472289
Remote Similarity 0.6929 NPC308906
Remote Similarity 0.6917 NPC476041
Remote Similarity 0.6917 NPC316756
Remote Similarity 0.6917 NPC304926
Remote Similarity 0.6911 NPC66777
Remote Similarity 0.6911 NPC471762
Remote Similarity 0.6905 NPC99891
Remote Similarity 0.6904 NPC470549
Remote Similarity 0.6898 NPC132631
Remote Similarity 0.6898 NPC103687
Remote Similarity 0.6892 NPC118776
Remote Similarity 0.6891 NPC26679
Remote Similarity 0.6888 NPC469594
Remote Similarity 0.6878 NPC5145
Remote Similarity 0.6872 NPC60621
Remote Similarity 0.6872 NPC92111
Remote Similarity 0.687 NPC157931
Remote Similarity 0.6869 NPC285635
Remote Similarity 0.6864 NPC287208
Remote Similarity 0.6855 NPC21461
Remote Similarity 0.6844 NPC280272
Remote Similarity 0.6838 NPC162484
Remote Similarity 0.6835 NPC201697
Remote Similarity 0.6831 NPC86078
Remote Similarity 0.6831 NPC477533
Remote Similarity 0.6828 NPC76748
Remote Similarity 0.6826 NPC13880
Remote Similarity 0.6825 NPC101350
Remote Similarity 0.6812 NPC307963
Remote Similarity 0.6798 NPC471614
Remote Similarity 0.6792 NPC478074
Remote Similarity 0.6786 NPC235685
Remote Similarity 0.6784 NPC296527
Remote Similarity 0.6781 NPC249040
Remote Similarity 0.6777 NPC305984
Remote Similarity 0.6774 NPC315822
Remote Similarity 0.6774 NPC253580
Remote Similarity 0.6767 NPC72211
Remote Similarity 0.6766 NPC245816
Remote Similarity 0.6766 NPC476138
Remote Similarity 0.6765 NPC185782
Remote Similarity 0.6753 NPC251090
Remote Similarity 0.6748 NPC122436
Remote Similarity 0.6745 NPC478081
Remote Similarity 0.6737 NPC36229
Remote Similarity 0.6737 NPC476581
Remote Similarity 0.6737 NPC16452
Remote Similarity 0.6736 NPC290689
Remote Similarity 0.6736 NPC471304
Remote Similarity 0.6734 NPC470126
Remote Similarity 0.6734 NPC107160
Remote Similarity 0.6733 NPC141053
Remote Similarity 0.6733 NPC180504
Remote Similarity 0.6732 NPC477861
Remote Similarity 0.6727 NPC258773
Remote Similarity 0.6722 NPC476287
Remote Similarity 0.6721 NPC21638
Remote Similarity 0.672 NPC475253
Remote Similarity 0.6719 NPC477795
Remote Similarity 0.6719 NPC477805
Remote Similarity 0.6719 NPC477796
Remote Similarity 0.6719 NPC477806
Remote Similarity 0.6711 NPC110741
Remote Similarity 0.6709 NPC11017
Remote Similarity 0.6706 NPC477066
Remote Similarity 0.6694 NPC214980
Remote Similarity 0.6692 NPC63109
Remote Similarity 0.6682 NPC476518
Remote Similarity 0.6681 NPC70259
Remote Similarity 0.6681 NPC84478
Remote Similarity 0.668 NPC48353
Remote Similarity 0.668 NPC94157
Remote Similarity 0.668 NPC473041
Remote Similarity 0.668 NPC296482
Remote Similarity 0.668 NPC478082
Remote Similarity 0.668 NPC477067
Remote Similarity 0.668 NPC53069
Remote Similarity 0.668 NPC96321
Remote Similarity 0.668 NPC202768
Remote Similarity 0.6667 NPC47059
Remote Similarity 0.6667 NPC150447
Remote Similarity 0.6667 NPC165349
Remote Similarity 0.6667 NPC477891
Remote Similarity 0.6667 NPC476582
Remote Similarity 0.6667 NPC274291
Remote Similarity 0.6667 NPC6215
Remote Similarity 0.6667 NPC4071
Remote Similarity 0.6667 NPC317054
Remote Similarity 0.6667 NPC144114
Remote Similarity 0.6667 NPC329708
Remote Similarity 0.6667 NPC118832
Remote Similarity 0.6667 NPC476578
Remote Similarity 0.6667 NPC264166
Remote Similarity 0.6654 NPC26543
Remote Similarity 0.6653 NPC17565
Remote Similarity 0.6653 NPC470931
Remote Similarity 0.6652 NPC14651
Remote Similarity 0.6652 NPC121658
Remote Similarity 0.6641 NPC17437
Remote Similarity 0.6641 NPC81175
Remote Similarity 0.664 NPC162748
Remote Similarity 0.664 NPC252251
Remote Similarity 0.6639 NPC475841
Remote Similarity 0.6639 NPC474145
Remote Similarity 0.6638 NPC43787
Remote Similarity 0.6638 NPC205934
Remote Similarity 0.6638 NPC131017
Remote Similarity 0.6637 NPC176127
Remote Similarity 0.6628 NPC81939
Remote Similarity 0.6624 NPC475774
Remote Similarity 0.6624 NPC200836
Remote Similarity 0.6623 NPC324149
Remote Similarity 0.662 NPC26850
Remote Similarity 0.6616 NPC478080
Remote Similarity 0.6615 NPC473540
Remote Similarity 0.6612 NPC316981
Remote Similarity 0.6611 NPC313189
Remote Similarity 0.6611 NPC193777
Remote Similarity 0.661 NPC267423
Remote Similarity 0.661 NPC31930
Remote Similarity 0.6607 NPC283152
Remote Similarity 0.6602 NPC475666
Remote Similarity 0.66 NPC473185
Remote Similarity 0.6598 NPC11464
Remote Similarity 0.6598 NPC470799
Remote Similarity 0.6598 NPC8022
Remote Similarity 0.6598 NPC251936
Remote Similarity 0.6596 NPC287437
Remote Similarity 0.6593 NPC161887
Remote Similarity 0.6587 NPC477531
Remote Similarity 0.6587 NPC260434
Remote Similarity 0.6586 NPC313884
Remote Similarity 0.6586 NPC98371
Remote Similarity 0.6584 NPC162530
Remote Similarity 0.6584 NPC266931
Remote Similarity 0.6582 NPC475085
Remote Similarity 0.6582 NPC475112
Remote Similarity 0.6582 NPC291535
Remote Similarity 0.6582 NPC295898
Remote Similarity 0.6577 NPC471891
Remote Similarity 0.6575 NPC158055
Remote Similarity 0.6569 NPC476106

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  443.23
ALogP  -1.3279
MLogP  3.55
XLogP  3.934
HDA  6
HBD  1
Rotatable Bonds  7
TPSA  77.91
RO5 Violation  0