Drug Information

Drug ID:  NPD5192
Drug Name:  
Molecular Formula:  C22H28N2O6
Canonical SMILES:  CCOCOC[C@@H](NC(=O)c1ccc(cc1)Oc1ccccc1)C[C@@H](C(=NO)O)C
Standard InCHI:  InChI=1S/C22H28N2O6/c1-3-28-15-29-14-18(13-16(2)21(25)24-27)23-22(26)17-9-11-20(12-10-17)30-19-7-5-4-6-8-19/h4-12,16,18,27H,3,13-15H2,1-2H3,(H,23,26)(H,24,25)/t16-,18-/m0/s1
Standard InCHIKey:  HDWWQELUBWGQGA-WMZOPIPTSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5192

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 0.8156 NPC235194
Intermediate Similarity 0.7688 NPC283207
Intermediate Similarity 0.7684 NPC66490
Intermediate Similarity 0.7546 NPC266425
Intermediate Similarity 0.7471 NPC17760
Intermediate Similarity 0.7462 NPC257266
Intermediate Similarity 0.7424 NPC257728
Intermediate Similarity 0.7387 NPC153365
Intermediate Similarity 0.738 NPC315542
Intermediate Similarity 0.7365 NPC238412
Intermediate Similarity 0.7333 NPC242728
Intermediate Similarity 0.7288 NPC287757
Intermediate Similarity 0.7288 NPC319320
Intermediate Similarity 0.7283 NPC324081
Intermediate Similarity 0.7278 NPC254700
Intermediate Similarity 0.7241 NPC214239
Intermediate Similarity 0.7232 NPC470708
Intermediate Similarity 0.7219 NPC121400
Intermediate Similarity 0.7174 NPC73280
Intermediate Similarity 0.716 NPC471316
Intermediate Similarity 0.7128 NPC149962
Intermediate Similarity 0.7126 NPC132308
Intermediate Similarity 0.7105 NPC138083
Intermediate Similarity 0.7092 NPC144314
Intermediate Similarity 0.7081 NPC306804
Intermediate Similarity 0.7066 NPC470392
Intermediate Similarity 0.7056 NPC50548
Intermediate Similarity 0.7043 NPC164608
Intermediate Similarity 0.7041 NPC196708
Intermediate Similarity 0.7037 NPC270301
Intermediate Similarity 0.7031 NPC174607
Intermediate Similarity 0.7024 NPC169766
Intermediate Similarity 0.702 NPC123859
Intermediate Similarity 0.7016 NPC299806
Remote Similarity 0.6995 NPC147847
Remote Similarity 0.699 NPC469816
Remote Similarity 0.699 NPC469815
Remote Similarity 0.6979 NPC259071
Remote Similarity 0.6979 NPC77435
Remote Similarity 0.6977 NPC83289
Remote Similarity 0.6977 NPC212850
Remote Similarity 0.6977 NPC189724
Remote Similarity 0.6973 NPC46009
Remote Similarity 0.6971 NPC9373
Remote Similarity 0.697 NPC218323
Remote Similarity 0.6957 NPC473502
Remote Similarity 0.6947 NPC327005
Remote Similarity 0.694 NPC158900
Remote Similarity 0.6931 NPC194671
Remote Similarity 0.6931 NPC269750
Remote Similarity 0.6923 NPC248822
Remote Similarity 0.6915 NPC303581
Remote Similarity 0.6915 NPC311357
Remote Similarity 0.6915 NPC67978
Remote Similarity 0.6907 NPC471650
Remote Similarity 0.6898 NPC86469
Remote Similarity 0.6898 NPC273755
Remote Similarity 0.6895 NPC32064
Remote Similarity 0.6893 NPC326333
Remote Similarity 0.6882 NPC196091
Remote Similarity 0.6878 NPC46990
Remote Similarity 0.6872 NPC174122
Remote Similarity 0.6872 NPC469437
Remote Similarity 0.6872 NPC64140
Remote Similarity 0.6869 NPC125924
Remote Similarity 0.6869 NPC477258
Remote Similarity 0.6865 NPC107938
Remote Similarity 0.6865 NPC294516
Remote Similarity 0.6864 NPC247018
Remote Similarity 0.6864 NPC307123
Remote Similarity 0.6864 NPC97870
Remote Similarity 0.6862 NPC159767
Remote Similarity 0.6862 NPC155506
Remote Similarity 0.6862 NPC471165
Remote Similarity 0.6859 NPC309692
Remote Similarity 0.6853 NPC227953
Remote Similarity 0.6851 NPC56635
Remote Similarity 0.685 NPC267414
Remote Similarity 0.6848 NPC472923
Remote Similarity 0.6848 NPC135006
Remote Similarity 0.6845 NPC477255
Remote Similarity 0.6842 NPC308267
Remote Similarity 0.6834 NPC24228
Remote Similarity 0.6833 NPC119669
Remote Similarity 0.6827 NPC326027
Remote Similarity 0.6823 NPC99723
Remote Similarity 0.6823 NPC469831
Remote Similarity 0.6821 NPC169387
Remote Similarity 0.6821 NPC124626
Remote Similarity 0.6821 NPC234069
Remote Similarity 0.6821 NPC477259
Remote Similarity 0.6818 NPC475843
Remote Similarity 0.6818 NPC16188
Remote Similarity 0.6818 NPC247298
Remote Similarity 0.6816 NPC473450
Remote Similarity 0.6809 NPC137627
Remote Similarity 0.6804 NPC276120
Remote Similarity 0.6804 NPC116007
Remote Similarity 0.68 NPC73020
Remote Similarity 0.68 NPC14622
Remote Similarity 0.68 NPC70290
Remote Similarity 0.68 NPC46744
Remote Similarity 0.68 NPC124302
Remote Similarity 0.68 NPC215098
Remote Similarity 0.6798 NPC473460
Remote Similarity 0.6788 NPC469829
Remote Similarity 0.6786 NPC61332
Remote Similarity 0.6786 NPC29531
Remote Similarity 0.6786 NPC240130
Remote Similarity 0.6786 NPC2596
Remote Similarity 0.6778 NPC39431
Remote Similarity 0.6776 NPC469243
Remote Similarity 0.6774 NPC328649
Remote Similarity 0.6772 NPC473402
Remote Similarity 0.6772 NPC476227
Remote Similarity 0.6772 NPC279871
Remote Similarity 0.6771 NPC473404
Remote Similarity 0.6769 NPC469830
Remote Similarity 0.6768 NPC474678
Remote Similarity 0.6768 NPC471338
Remote Similarity 0.6765 NPC471953
Remote Similarity 0.6765 NPC473422
Remote Similarity 0.6765 NPC274732
Remote Similarity 0.6763 NPC294470
Remote Similarity 0.6763 NPC197125
Remote Similarity 0.676 NPC153644
Remote Similarity 0.6755 NPC230611
Remote Similarity 0.6755 NPC89831
Remote Similarity 0.6754 NPC475421
Remote Similarity 0.6754 NPC45037
Remote Similarity 0.6751 NPC473407
Remote Similarity 0.6751 NPC473378
Remote Similarity 0.675 NPC281629
Remote Similarity 0.6748 NPC471336
Remote Similarity 0.6748 NPC470746
Remote Similarity 0.6747 NPC221798
Remote Similarity 0.6742 NPC132771
Remote Similarity 0.6742 NPC245974
Remote Similarity 0.674 NPC123011
Remote Similarity 0.674 NPC256689
Remote Similarity 0.6738 NPC280022
Remote Similarity 0.6737 NPC129578
Remote Similarity 0.6737 NPC50016
Remote Similarity 0.6736 NPC314659
Remote Similarity 0.6736 NPC27887
Remote Similarity 0.6734 NPC202866
Remote Similarity 0.6734 NPC471563
Remote Similarity 0.6733 NPC314100
Remote Similarity 0.6733 NPC226652
Remote Similarity 0.6733 NPC477551
Remote Similarity 0.6733 NPC120671
Remote Similarity 0.6733 NPC72788
Remote Similarity 0.6724 NPC160747
Remote Similarity 0.6723 NPC97004
Remote Similarity 0.6723 NPC136951
Remote Similarity 0.6723 NPC161155
Remote Similarity 0.672 NPC153631
Remote Similarity 0.672 NPC61004
Remote Similarity 0.6718 NPC8093
Remote Similarity 0.6718 NPC121571
Remote Similarity 0.6716 NPC477550
Remote Similarity 0.6716 NPC207971
Remote Similarity 0.6716 NPC477552
Remote Similarity 0.6716 NPC71124
Remote Similarity 0.6715 NPC477160
Remote Similarity 0.6705 NPC212729
Remote Similarity 0.6705 NPC79908
Remote Similarity 0.6705 NPC106606
Remote Similarity 0.6705 NPC307682
Remote Similarity 0.6704 NPC291153
Remote Similarity 0.6702 NPC198254
Remote Similarity 0.6702 NPC274198
Remote Similarity 0.6702 NPC475123
Remote Similarity 0.6702 NPC473693
Remote Similarity 0.6702 NPC471568
Remote Similarity 0.6702 NPC475204
Remote Similarity 0.6702 NPC40234
Remote Similarity 0.6702 NPC315631
Remote Similarity 0.6701 NPC141440
Remote Similarity 0.6701 NPC477254
Remote Similarity 0.6701 NPC473562
Remote Similarity 0.67 NPC214368
Remote Similarity 0.67 NPC33256
Remote Similarity 0.67 NPC108847
Remote Similarity 0.6686 NPC325651
Remote Similarity 0.6685 NPC97282
Remote Similarity 0.6685 NPC475544
Remote Similarity 0.6684 NPC4910
Remote Similarity 0.6684 NPC197335
Remote Similarity 0.6684 NPC26108
Remote Similarity 0.6683 NPC268077
Remote Similarity 0.6683 NPC302715
Remote Similarity 0.6682 NPC38964
Remote Similarity 0.6667 NPC475236
Remote Similarity 0.6667 NPC119818
Remote Similarity 0.6667 NPC81026
Remote Similarity 0.6667 NPC202771
Remote Similarity 0.6667 NPC471649
Remote Similarity 0.6667 NPC328700
Remote Similarity 0.6667 NPC223207

Drug Structure

External Identifiers

TTD   DIB006019
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9888141
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  416.19
ALogP  -0.4252
MLogP  3
XLogP  4.573
HDA  5
HBD  3
Rotatable Bonds  17
TPSA  109.61
RO5 Violation  1