Drug Information

Drug ID:  NPD6860
Drug Name:  
Molecular Formula:  C27H35BN3O7
Canonical SMILES:  COCCC[C@@H](B(O)[O-])N=C([C@@H]1CCCN1C(=O)[C@H](N=C(OCc1ccccc1)O)Cc1ccccc1)O
Standard InCHI:  InChI=1S/C27H35BN3O7/c1-37-17-9-15-24(28(35)36)30-25(32)23-14-8-16-31(23)26(33)22(18-20-10-4-2-5-11-20)29-27(34)38-19-21-12-6-3-7-13-21/h2-7,10-13,22-24,35H,8-9,14-19H2,1H3,(H,29,34)(H,30,32)/q-1/t22-,23+,24+/m1/s1
Standard InCHIKey:  AORUYMZONMRSJH-SGNDLWITSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6860

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 0.8108 NPC16188
Intermediate Similarity 0.8102 NPC6975
Intermediate Similarity 0.8085 NPC255447
Intermediate Similarity 0.8015 NPC200964
Intermediate Similarity 0.7973 NPC209509
Intermediate Similarity 0.7956 NPC202521
Intermediate Similarity 0.7943 NPC473322
Intermediate Similarity 0.7943 NPC111428
Intermediate Similarity 0.7926 NPC470545
Intermediate Similarity 0.7917 NPC248283
Intermediate Similarity 0.7887 NPC200589
Intermediate Similarity 0.7883 NPC476990
Intermediate Similarity 0.7868 NPC470546
Intermediate Similarity 0.7852 NPC14672
Intermediate Similarity 0.7852 NPC315276
Intermediate Similarity 0.7852 NPC285926
Intermediate Similarity 0.7852 NPC470544
Intermediate Similarity 0.7843 NPC202198
Intermediate Similarity 0.7838 NPC161069
Intermediate Similarity 0.777 NPC476989
Intermediate Similarity 0.777 NPC252878
Intermediate Similarity 0.7755 NPC242159
Intermediate Similarity 0.7755 NPC313694
Intermediate Similarity 0.7727 NPC122590
Intermediate Similarity 0.7714 NPC175726
Intermediate Similarity 0.7714 NPC474082
Intermediate Similarity 0.7714 NPC46427
Intermediate Similarity 0.7712 NPC473491
Intermediate Similarity 0.7708 NPC130309
Intermediate Similarity 0.7704 NPC33742
Intermediate Similarity 0.7692 NPC469666
Intermediate Similarity 0.7688 NPC254700
Intermediate Similarity 0.7687 NPC471264
Intermediate Similarity 0.7687 NPC471265
Intermediate Similarity 0.7682 NPC262077
Intermediate Similarity 0.7669 NPC137627
Intermediate Similarity 0.7667 NPC315283
Intermediate Similarity 0.7667 NPC314388
Intermediate Similarity 0.7667 NPC476978
Intermediate Similarity 0.7662 NPC233702
Intermediate Similarity 0.7635 NPC98424
Intermediate Similarity 0.7635 NPC178662
Intermediate Similarity 0.7635 NPC92784
Intermediate Similarity 0.7635 NPC470884
Intermediate Similarity 0.7635 NPC476133
Intermediate Similarity 0.7632 NPC138775
Intermediate Similarity 0.7622 NPC26108
Intermediate Similarity 0.7616 NPC5620
Intermediate Similarity 0.7616 NPC313867
Intermediate Similarity 0.7616 NPC316008
Intermediate Similarity 0.7607 NPC89831
Intermediate Similarity 0.7595 NPC287757
Intermediate Similarity 0.7595 NPC319320
Intermediate Similarity 0.7571 NPC71684
Intermediate Similarity 0.7568 NPC127741
Intermediate Similarity 0.7566 NPC314358
Intermediate Similarity 0.755 NPC52748
Intermediate Similarity 0.7548 NPC162104
Intermediate Similarity 0.7534 NPC246079
Intermediate Similarity 0.7533 NPC263493
Intermediate Similarity 0.7533 NPC269398
Intermediate Similarity 0.7532 NPC2501
Intermediate Similarity 0.7516 NPC311658
Intermediate Similarity 0.7516 NPC476268
Intermediate Similarity 0.75 NPC475598
Intermediate Similarity 0.75 NPC474811
Intermediate Similarity 0.75 NPC474855
Intermediate Similarity 0.75 NPC474787
Intermediate Similarity 0.75 NPC9687
Intermediate Similarity 0.75 NPC273907
Intermediate Similarity 0.75 NPC260045
Intermediate Similarity 0.75 NPC35850
Intermediate Similarity 0.75 NPC118099
Intermediate Similarity 0.75 NPC293377
Intermediate Similarity 0.75 NPC79465
Intermediate Similarity 0.75 NPC76785
Intermediate Similarity 0.75 NPC475318
Intermediate Similarity 0.75 NPC262166
Intermediate Similarity 0.75 NPC471680
Intermediate Similarity 0.75 NPC151706
Intermediate Similarity 0.75 NPC241794
Intermediate Similarity 0.75 NPC49577
Intermediate Similarity 0.75 NPC476102
Intermediate Similarity 0.75 NPC276949
Intermediate Similarity 0.75 NPC90194
Intermediate Similarity 0.7484 NPC244336
Intermediate Similarity 0.7484 NPC324081
Intermediate Similarity 0.7483 NPC287401
Intermediate Similarity 0.7483 NPC4974
Intermediate Similarity 0.7467 NPC163392
Intermediate Similarity 0.7467 NPC239762
Intermediate Similarity 0.7423 NPC328649
Intermediate Similarity 0.7419 NPC283783
Intermediate Similarity 0.7419 NPC129666
Intermediate Similarity 0.741 NPC471165
Intermediate Similarity 0.7407 NPC472923
Intermediate Similarity 0.7407 NPC63931
Intermediate Similarity 0.7403 NPC225648
Intermediate Similarity 0.7403 NPC135121
Intermediate Similarity 0.7403 NPC145113
Intermediate Similarity 0.7403 NPC329761
Intermediate Similarity 0.7397 NPC300315
Intermediate Similarity 0.7389 NPC56685
Intermediate Similarity 0.7386 NPC201244
Intermediate Similarity 0.7386 NPC477217
Intermediate Similarity 0.7378 NPC280022
Intermediate Similarity 0.7362 NPC61004
Intermediate Similarity 0.7361 NPC101719
Intermediate Similarity 0.7355 NPC471820
Intermediate Similarity 0.7355 NPC471821
Intermediate Similarity 0.7355 NPC9373
Intermediate Similarity 0.7349 NPC306804
Intermediate Similarity 0.7338 NPC81026
Intermediate Similarity 0.7333 NPC475123
Intermediate Similarity 0.7333 NPC475204
Intermediate Similarity 0.7317 NPC141957
Intermediate Similarity 0.7317 NPC107938
Intermediate Similarity 0.7317 NPC302597
Intermediate Similarity 0.7317 NPC294516
Intermediate Similarity 0.7305 NPC136797
Intermediate Similarity 0.7305 NPC155506
Intermediate Similarity 0.7305 NPC159767
Intermediate Similarity 0.7305 NPC164608
Intermediate Similarity 0.7305 NPC279871
Intermediate Similarity 0.7296 NPC244509
Intermediate Similarity 0.7292 NPC222466
Intermediate Similarity 0.7285 NPC132636
Intermediate Similarity 0.7278 NPC475421
Intermediate Similarity 0.7278 NPC5194
Intermediate Similarity 0.7278 NPC261934
Intermediate Similarity 0.7273 NPC315266
Intermediate Similarity 0.7273 NPC322878
Intermediate Similarity 0.7273 NPC266741
Intermediate Similarity 0.7261 NPC7817
Intermediate Similarity 0.7261 NPC475168
Intermediate Similarity 0.7244 NPC105717
Intermediate Similarity 0.7239 NPC471053
Intermediate Similarity 0.7239 NPC471052
Intermediate Similarity 0.7239 NPC471051
Intermediate Similarity 0.7234 NPC220698
Intermediate Similarity 0.7229 NPC40234
Intermediate Similarity 0.7212 NPC473502
Intermediate Similarity 0.7205 NPC197743
Intermediate Similarity 0.7205 NPC297145
Intermediate Similarity 0.7202 NPC477462
Intermediate Similarity 0.7202 NPC476227
Intermediate Similarity 0.72 NPC141050
Intermediate Similarity 0.7197 NPC254798
Intermediate Similarity 0.7188 NPC469903
Intermediate Similarity 0.7186 NPC230611
Intermediate Similarity 0.7184 NPC4910
Intermediate Similarity 0.7181 NPC246913
Intermediate Similarity 0.7181 NPC257390
Intermediate Similarity 0.7176 NPC269750
Intermediate Similarity 0.7176 NPC194671
Intermediate Similarity 0.717 NPC473341
Intermediate Similarity 0.7151 NPC470903
Intermediate Similarity 0.7151 NPC167763
Intermediate Similarity 0.7151 NPC470112
Intermediate Similarity 0.7143 NPC319766
Intermediate Similarity 0.7143 NPC210950
Intermediate Similarity 0.7143 NPC199738
Intermediate Similarity 0.7143 NPC273755
Intermediate Similarity 0.7143 NPC139326
Intermediate Similarity 0.7135 NPC32064
Intermediate Similarity 0.7134 NPC240848
Intermediate Similarity 0.7126 NPC196091
Intermediate Similarity 0.7125 NPC470902
Intermediate Similarity 0.7125 NPC39431
Intermediate Similarity 0.7117 NPC469243
Intermediate Similarity 0.7105 NPC68865
Intermediate Similarity 0.7103 NPC476278
Intermediate Similarity 0.7101 NPC269340
Intermediate Similarity 0.7101 NPC473354
Intermediate Similarity 0.7101 NPC473402
Intermediate Similarity 0.7092 NPC239357
Intermediate Similarity 0.7086 NPC94862
Intermediate Similarity 0.7076 NPC119652
Intermediate Similarity 0.7076 NPC97526
Intermediate Similarity 0.7069 NPC138083
Intermediate Similarity 0.7069 NPC299806
Intermediate Similarity 0.7069 NPC315542
Intermediate Similarity 0.7063 NPC286551
Intermediate Similarity 0.7059 NPC50016
Intermediate Similarity 0.7041 NPC475532
Intermediate Similarity 0.7034 NPC160493
Intermediate Similarity 0.7032 NPC176226
Intermediate Similarity 0.7032 NPC197682
Intermediate Similarity 0.7032 NPC77905
Intermediate Similarity 0.7029 NPC276120
Intermediate Similarity 0.7024 NPC46009
Intermediate Similarity 0.7024 NPC198254
Intermediate Similarity 0.7024 NPC471568
Intermediate Similarity 0.7024 NPC473693
Intermediate Similarity 0.7024 NPC274198
Intermediate Similarity 0.7014 NPC476183
Intermediate Similarity 0.7013 NPC476259
Intermediate Similarity 0.7013 NPC307357
Intermediate Similarity 0.7013 NPC46098
Intermediate Similarity 0.7013 NPC268841

Drug Structure

External Identifiers

TTD   DND000044
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   23682241
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  524.26
ALogP  -2.7902
MLogP  3.22
XLogP  5.863
HDA  10
HBD  3
Rotatable Bonds  20
TPSA  147.24
RO5 Violation  2