Drug Information

Drug ID:  NPD2632
Drug Name:  Cangrelor
Molecular Formula:  C17H25Cl2F3N5O12P3S2
Canonical SMILES:  CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(C(P(=O)(O)O)(Cl)Cl)O)O
Standard InCHI:  InChI=1S/C17H25Cl2F3N5O12P3S2/c1-43-5-3-23-12-9-13(26-15(25-12)44-4-2-16(20,21)22)27(7-24-9)14-11(29)10(28)8(38-14)6-37-42(35,36)39-41(33,34)17(18,19)40(30,31)32/h7-8,10-11,14,28-29H,2-6H2,1H3,(H,33,34)(H,35,36)(H,23,25,26)(H2,30,31,32)/t8-,10-,11-,14-/m1/s1
Standard InCHIKey:  PAEBIVWUMLRPSK-IDTAVKCVSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD2632

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 0.8443 NPC174802
Intermediate Similarity 0.8409 NPC189261
Intermediate Similarity 0.8383 NPC164952
Intermediate Similarity 0.8383 NPC130586
Intermediate Similarity 0.8343 NPC226245
Intermediate Similarity 0.8294 NPC195140
Intermediate Similarity 0.8284 NPC224076
Intermediate Similarity 0.8263 NPC185991
Intermediate Similarity 0.8263 NPC211025
Intermediate Similarity 0.8263 NPC85689
Intermediate Similarity 0.8263 NPC161224
Intermediate Similarity 0.8235 NPC316618
Intermediate Similarity 0.8214 NPC321814
Intermediate Similarity 0.8214 NPC328479
Intermediate Similarity 0.8166 NPC212551
Intermediate Similarity 0.8166 NPC302778
Intermediate Similarity 0.8144 NPC136349
Intermediate Similarity 0.8103 NPC323091
Intermediate Similarity 0.8084 NPC121222
Intermediate Similarity 0.8024 NPC269827
Intermediate Similarity 0.7964 NPC189068
Intermediate Similarity 0.7919 NPC239737
Intermediate Similarity 0.7917 NPC309832
Intermediate Similarity 0.7917 NPC219313
Intermediate Similarity 0.791 NPC325906
Intermediate Similarity 0.7904 NPC21448
Intermediate Similarity 0.7904 NPC107374
Intermediate Similarity 0.7904 NPC156461
Intermediate Similarity 0.7857 NPC164665
Intermediate Similarity 0.7853 NPC324484
Intermediate Similarity 0.7845 NPC326529
Intermediate Similarity 0.7802 NPC319100
Intermediate Similarity 0.7802 NPC324198
Intermediate Similarity 0.7784 NPC229974
Intermediate Similarity 0.7784 NPC314152
Intermediate Similarity 0.7722 NPC326082
Intermediate Similarity 0.7688 NPC472816
Intermediate Similarity 0.7667 NPC321458
Intermediate Similarity 0.7667 NPC324033
Intermediate Similarity 0.7665 NPC317821
Intermediate Similarity 0.7665 NPC161659
Intermediate Similarity 0.7665 NPC209525
Intermediate Similarity 0.7611 NPC261595
Intermediate Similarity 0.7386 NPC207633
Intermediate Similarity 0.7294 NPC129756
Intermediate Similarity 0.7273 NPC150853
Intermediate Similarity 0.7241 NPC232408
Intermediate Similarity 0.7241 NPC64705
Intermediate Similarity 0.7222 NPC311197
Intermediate Similarity 0.7222 NPC54320
Intermediate Similarity 0.7222 NPC313754
Intermediate Similarity 0.7184 NPC317746
Intermediate Similarity 0.7184 NPC177169
Intermediate Similarity 0.7167 NPC52238
Intermediate Similarity 0.7135 NPC30326
Intermediate Similarity 0.7126 NPC251233
Intermediate Similarity 0.7126 NPC318590
Intermediate Similarity 0.7126 NPC211820
Intermediate Similarity 0.7118 NPC320818
Intermediate Similarity 0.709 NPC313897
Intermediate Similarity 0.7086 NPC89147
Intermediate Similarity 0.7086 NPC274384
Intermediate Similarity 0.7059 NPC290959
Intermediate Similarity 0.7035 NPC33996
Intermediate Similarity 0.7011 NPC186619
Remote Similarity 0.6973 NPC14590
Remote Similarity 0.6889 NPC326694
Remote Similarity 0.6848 NPC93365
Remote Similarity 0.6751 NPC24589
Remote Similarity 0.6734 NPC78941
Remote Similarity 0.6734 NPC282458
Remote Similarity 0.6734 NPC313514
Remote Similarity 0.6724 NPC61198
Remote Similarity 0.6721 NPC321052
Remote Similarity 0.6667 NPC262926
Remote Similarity 0.6514 NPC319221
Remote Similarity 0.65 NPC315642
Remote Similarity 0.65 NPC74306
Remote Similarity 0.6457 NPC324009
Remote Similarity 0.6437 NPC104011
Remote Similarity 0.6351 NPC276373
Remote Similarity 0.6321 NPC5802
Remote Similarity 0.6291 NPC157821
Remote Similarity 0.6283 NPC107160
Remote Similarity 0.6201 NPC21461
Remote Similarity 0.619 NPC158055
Remote Similarity 0.6173 NPC33382
Remote Similarity 0.6142 NPC125659
Remote Similarity 0.6142 NPC168702
Remote Similarity 0.608 NPC222174
Remote Similarity 0.6044 NPC250178
Remote Similarity 0.6 NPC57279
Remote Similarity 0.5969 NPC321393
Remote Similarity 0.5934 NPC324815
Remote Similarity 0.5889 NPC246193
Remote Similarity 0.5868 NPC314774
Remote Similarity 0.5868 NPC315126
Remote Similarity 0.5862 NPC327579
Remote Similarity 0.5855 NPC160666
Remote Similarity 0.5655 NPC476564
Remote Similarity 0.5631 NPC103388
Remote Similarity 0.5611 NPC248007

Drug Structure

External Identifiers

TTD   DNCL001859
DrugBank   DB06441
ChEMBL   CHEMBL334966
IUPHAR/BPS   1776
PharmaGKB  
KEGG Drug   D03359
PubChem CID   9854012
ChEBI   90841
CAS Number  163706-06-7

Drug Properties

Molecular Weight  774.95
ALogP  1.7456
MLogP  0.36
XLogP  -0.923
HDA  17
HBD  7
Rotatable Bonds  28
TPSA  335.94
RO5 Violation  3