Drug Information

Drug ID:  NPD2749
Drug Name:  itazigrel
Molecular Formula:  C18H14F3NO2S
Canonical SMILES:  COc1ccc(cc1)c1sc(nc1c1ccc(cc1)OC)C(F)(F)F
Standard InCHI:  InChI=1S/C18H14F3NO2S/c1-23-13-7-3-11(4-8-13)15-16(25-17(22-15)18(19,20)21)12-5-9-14(24-2)10-6-12/h3-10H,1-2H3
Standard InCHIKey:  CIPBQTCSXVEDSG-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2749

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 0.7717 NPC222592
Intermediate Similarity 0.7717 NPC168486
Intermediate Similarity 0.7571 NPC26850
Intermediate Similarity 0.7512 NPC153467
Intermediate Similarity 0.7465 NPC470889
Intermediate Similarity 0.7433 NPC249662
Intermediate Similarity 0.7405 NPC312872
Intermediate Similarity 0.7401 NPC26872
Intermediate Similarity 0.7382 NPC238242
Intermediate Similarity 0.7316 NPC84478
Intermediate Similarity 0.7302 NPC206201
Intermediate Similarity 0.7302 NPC474798
Intermediate Similarity 0.7259 NPC243834
Intermediate Similarity 0.7259 NPC70956
Intermediate Similarity 0.7253 NPC177404
Intermediate Similarity 0.7245 NPC131017
Intermediate Similarity 0.724 NPC204385
Intermediate Similarity 0.7222 NPC72211
Intermediate Similarity 0.7173 NPC176127
Intermediate Similarity 0.7135 NPC62069
Intermediate Similarity 0.7128 NPC471593
Intermediate Similarity 0.7121 NPC70259
Intermediate Similarity 0.7077 NPC242928
Intermediate Similarity 0.7071 NPC43787
Intermediate Similarity 0.7071 NPC205934
Intermediate Similarity 0.7053 NPC283152
Intermediate Similarity 0.7044 NPC162484
Intermediate Similarity 0.7044 NPC223427
Intermediate Similarity 0.7027 NPC118511
Intermediate Similarity 0.702 NPC475190
Intermediate Similarity 0.701 NPC470930
Remote Similarity 0.6995 NPC135887
Remote Similarity 0.6995 NPC199277
Remote Similarity 0.6995 NPC475112
Remote Similarity 0.6995 NPC291535
Remote Similarity 0.6995 NPC475085
Remote Similarity 0.698 NPC329747
Remote Similarity 0.697 NPC195268
Remote Similarity 0.697 NPC133140
Remote Similarity 0.6942 NPC193777
Remote Similarity 0.6931 NPC128823
Remote Similarity 0.6927 NPC285558
Remote Similarity 0.6912 NPC295898
Remote Similarity 0.6911 NPC288943
Remote Similarity 0.6897 NPC11017
Remote Similarity 0.6897 NPC234197
Remote Similarity 0.6897 NPC477019
Remote Similarity 0.6893 NPC476106
Remote Similarity 0.6884 NPC114335
Remote Similarity 0.6884 NPC141915
Remote Similarity 0.6884 NPC280964
Remote Similarity 0.6863 NPC267423
Remote Similarity 0.6863 NPC476044
Remote Similarity 0.6863 NPC232727
Remote Similarity 0.6863 NPC31930
Remote Similarity 0.686 NPC249583
Remote Similarity 0.686 NPC4687
Remote Similarity 0.6847 NPC476582
Remote Similarity 0.6847 NPC4071
Remote Similarity 0.6847 NPC476578
Remote Similarity 0.6842 NPC11464
Remote Similarity 0.6827 NPC470931
Remote Similarity 0.6818 NPC296527
Remote Similarity 0.6796 NPC475774
Remote Similarity 0.6794 NPC201697
Remote Similarity 0.6794 NPC209769
Remote Similarity 0.6784 NPC76748
Remote Similarity 0.6784 NPC134079
Remote Similarity 0.6782 NPC251090
Remote Similarity 0.6779 NPC313189
Remote Similarity 0.6768 NPC66083
Remote Similarity 0.6766 NPC307963
Remote Similarity 0.6766 NPC279401
Remote Similarity 0.6766 NPC79293
Remote Similarity 0.6765 NPC287437
Remote Similarity 0.6763 NPC16452
Remote Similarity 0.6763 NPC476581
Remote Similarity 0.6763 NPC36229
Remote Similarity 0.6762 NPC123976
Remote Similarity 0.6762 NPC199667
Remote Similarity 0.6762 NPC167860
Remote Similarity 0.6762 NPC188420
Remote Similarity 0.6751 NPC42591
Remote Similarity 0.6751 NPC94943
Remote Similarity 0.675 NPC92111
Remote Similarity 0.6746 NPC475910
Remote Similarity 0.6739 NPC161108
Remote Similarity 0.6735 NPC212535
Remote Similarity 0.6732 NPC176538
Remote Similarity 0.6732 NPC121772
Remote Similarity 0.6732 NPC329793
Remote Similarity 0.6731 NPC45190
Remote Similarity 0.6731 NPC300156
Remote Similarity 0.673 NPC87413
Remote Similarity 0.6719 NPC474409
Remote Similarity 0.6714 NPC174758
Remote Similarity 0.6714 NPC473181
Remote Similarity 0.6714 NPC469589
Remote Similarity 0.6701 NPC190007
Remote Similarity 0.67 NPC13880
Remote Similarity 0.6699 NPC135549
Remote Similarity 0.6698 NPC48353
Remote Similarity 0.6698 NPC310211
Remote Similarity 0.6698 NPC53069
Remote Similarity 0.6698 NPC202768
Remote Similarity 0.6698 NPC296482
Remote Similarity 0.6698 NPC308137
Remote Similarity 0.6683 NPC206251
Remote Similarity 0.6683 NPC74382
Remote Similarity 0.6683 NPC18487
Remote Similarity 0.6682 NPC170114
Remote Similarity 0.6667 NPC88363
Remote Similarity 0.6667 NPC66815
Remote Similarity 0.6667 NPC267928
Remote Similarity 0.6667 NPC266931
Remote Similarity 0.6667 NPC72980
Remote Similarity 0.6667 NPC271215
Remote Similarity 0.6667 NPC149471
Remote Similarity 0.6652 NPC315822
Remote Similarity 0.6651 NPC169402
Remote Similarity 0.6651 NPC323345
Remote Similarity 0.6651 NPC470164
Remote Similarity 0.6651 NPC472111
Remote Similarity 0.6649 NPC285635
Remote Similarity 0.6649 NPC56618
Remote Similarity 0.6636 NPC235076
Remote Similarity 0.6636 NPC470549
Remote Similarity 0.6636 NPC116238
Remote Similarity 0.662 NPC94157
Remote Similarity 0.662 NPC171409
Remote Similarity 0.662 NPC264176
Remote Similarity 0.662 NPC96405
Remote Similarity 0.6611 NPC60553
Remote Similarity 0.6604 NPC470020
Remote Similarity 0.6604 NPC471304
Remote Similarity 0.659 NPC213530
Remote Similarity 0.659 NPC193267
Remote Similarity 0.659 NPC473179
Remote Similarity 0.6589 NPC469592
Remote Similarity 0.6589 NPC471080
Remote Similarity 0.6588 NPC82548
Remote Similarity 0.6584 NPC469390
Remote Similarity 0.6582 NPC472168
Remote Similarity 0.6573 NPC208284
Remote Similarity 0.6567 NPC188104
Remote Similarity 0.6567 NPC224327
Remote Similarity 0.656 NPC477533
Remote Similarity 0.656 NPC150239
Remote Similarity 0.6557 NPC174672
Remote Similarity 0.6555 NPC245816
Remote Similarity 0.6555 NPC476138
Remote Similarity 0.655 NPC61350
Remote Similarity 0.6544 NPC473041
Remote Similarity 0.6544 NPC23614
Remote Similarity 0.6544 NPC247803
Remote Similarity 0.6544 NPC46561
Remote Similarity 0.6544 NPC100079
Remote Similarity 0.6544 NPC204446
Remote Similarity 0.6542 NPC112206
Remote Similarity 0.6542 NPC202605
Remote Similarity 0.6542 NPC473180
Remote Similarity 0.6542 NPC251160
Remote Similarity 0.6538 NPC470586
Remote Similarity 0.653 NPC477532
Remote Similarity 0.653 NPC198503
Remote Similarity 0.6528 NPC274982
Remote Similarity 0.6526 NPC219664
Remote Similarity 0.6524 NPC137929
Remote Similarity 0.6524 NPC164374
Remote Similarity 0.6515 NPC118776
Remote Similarity 0.6514 NPC46451
Remote Similarity 0.6514 NPC208084
Remote Similarity 0.6512 NPC39500
Remote Similarity 0.6509 NPC39679
Remote Similarity 0.6505 NPC153042
Remote Similarity 0.65 NPC144452
Remote Similarity 0.65 NPC280272
Remote Similarity 0.6498 NPC305984
Remote Similarity 0.6495 NPC187501
Remote Similarity 0.6495 NPC146418
Remote Similarity 0.6495 NPC258773
Remote Similarity 0.6493 NPC304183
Remote Similarity 0.649 NPC19872
Remote Similarity 0.6485 NPC128751
Remote Similarity 0.6485 NPC246700
Remote Similarity 0.6484 NPC174760
Remote Similarity 0.6484 NPC225279
Remote Similarity 0.6479 NPC185782
Remote Similarity 0.6477 NPC1527
Remote Similarity 0.6471 NPC99666
Remote Similarity 0.6468 NPC469594
Remote Similarity 0.6468 NPC303658
Remote Similarity 0.6467 NPC161292
Remote Similarity 0.6465 NPC472098
Remote Similarity 0.6465 NPC203168
Remote Similarity 0.6465 NPC478032
Remote Similarity 0.6465 NPC26679
Remote Similarity 0.6453 NPC106833
Remote Similarity 0.6453 NPC469497
Remote Similarity 0.6449 NPC290689

Drug Structure

External Identifiers

TTD   DIB012304
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  365.07
ALogP  1.5851
MLogP  2.67
XLogP  5.647
HDA  1
HBD  0
Rotatable Bonds  10
TPSA  59.59
RO5 Violation  1