Drug Information

Drug ID:  NPD8641
Drug Name:  Calcitonin
Molecular Formula:  C51H71N5O5
Canonical SMILES:  NCCCCC1C(=O)CC(Cc2ccccc2)C(=O)C(C)C(Cc2cnc[nH]2)C(=C)CC(CCCN=C(CC(C(=C)C1C)C(C(=O)C(Cc1ccccc1)NC)C)O)C(=O)C
Standard InCHI:  InChI=1S/C51H71N5O5/c1-33-25-41(38(6)57)21-16-24-55-49(59)30-46(37(5)51(61)47(53-7)27-40-19-12-9-13-20-40)35(3)34(2)44(22-14-15-23-52)48(58)28-42(26-39-17-10-8-11-18-39)50(60)36(4)45(33)29-43-31-54-32-56-43/h8-13,17-20,31-32,34,36-37,41-42,44-47,53H,1,3,14-16,21-30,52H2,2,4-7H3,(H,54,56)(H,55,59)
Standard InCHIKey:  DFBUKAGMZUKJGY-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8641

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 0.8291 NPC238945
Intermediate Similarity 0.7847 NPC323244
Intermediate Similarity 0.77 NPC328924
Intermediate Similarity 0.7689 NPC69843
Intermediate Similarity 0.7571 NPC282531
Intermediate Similarity 0.7512 NPC54981
Intermediate Similarity 0.7475 NPC473376
Intermediate Similarity 0.7413 NPC54537
Intermediate Similarity 0.7371 NPC94752
Intermediate Similarity 0.7366 NPC71238
Intermediate Similarity 0.7342 NPC295452
Intermediate Similarity 0.7342 NPC171393
Intermediate Similarity 0.7282 NPC116555
Intermediate Similarity 0.7273 NPC54744
Intermediate Similarity 0.7177 NPC320968
Intermediate Similarity 0.717 NPC267811
Intermediate Similarity 0.713 NPC64216
Intermediate Similarity 0.7121 NPC321708
Intermediate Similarity 0.7109 NPC282247
Intermediate Similarity 0.7107 NPC235684
Intermediate Similarity 0.7094 NPC171317
Intermediate Similarity 0.7092 NPC228835
Intermediate Similarity 0.7081 NPC162860
Intermediate Similarity 0.7081 NPC478158
Intermediate Similarity 0.7067 NPC54420
Intermediate Similarity 0.7062 NPC213468
Intermediate Similarity 0.7062 NPC248041
Intermediate Similarity 0.7062 NPC126709
Intermediate Similarity 0.7062 NPC283219
Intermediate Similarity 0.7056 NPC281049
Intermediate Similarity 0.7047 NPC267885
Intermediate Similarity 0.7039 NPC476874
Intermediate Similarity 0.7037 NPC473317
Intermediate Similarity 0.7035 NPC213629
Intermediate Similarity 0.702 NPC62749
Intermediate Similarity 0.7 NPC160105
Remote Similarity 0.6995 NPC203468
Remote Similarity 0.6995 NPC11445
Remote Similarity 0.6995 NPC149155
Remote Similarity 0.6995 NPC110500
Remote Similarity 0.697 NPC477118
Remote Similarity 0.6961 NPC227582
Remote Similarity 0.6946 NPC157828
Remote Similarity 0.6946 NPC195239
Remote Similarity 0.6943 NPC314603
Remote Similarity 0.6942 NPC252338
Remote Similarity 0.6941 NPC125597
Remote Similarity 0.6936 NPC74619
Remote Similarity 0.6935 NPC477120
Remote Similarity 0.6923 NPC145885
Remote Similarity 0.6923 NPC14113
Remote Similarity 0.6923 NPC84827
Remote Similarity 0.6916 NPC478157
Remote Similarity 0.6906 NPC89987
Remote Similarity 0.6901 NPC471194
Remote Similarity 0.6901 NPC471193
Remote Similarity 0.6901 NPC153980
Remote Similarity 0.6901 NPC6865
Remote Similarity 0.6888 NPC11126
Remote Similarity 0.6888 NPC55772
Remote Similarity 0.6884 NPC177996
Remote Similarity 0.6884 NPC147983
Remote Similarity 0.6881 NPC473763
Remote Similarity 0.6881 NPC117244
Remote Similarity 0.6875 NPC78020
Remote Similarity 0.6854 NPC72956
Remote Similarity 0.6845 NPC212376
Remote Similarity 0.6845 NPC75540
Remote Similarity 0.6845 NPC80597
Remote Similarity 0.6845 NPC211572
Remote Similarity 0.6845 NPC70922
Remote Similarity 0.6842 NPC470203
Remote Similarity 0.6827 NPC475506
Remote Similarity 0.6823 NPC474561
Remote Similarity 0.6823 NPC49954
Remote Similarity 0.6822 NPC63109
Remote Similarity 0.6822 NPC75634
Remote Similarity 0.6821 NPC469938
Remote Similarity 0.6816 NPC17059
Remote Similarity 0.6812 NPC293917
Remote Similarity 0.6808 NPC113369
Remote Similarity 0.6802 NPC219336
Remote Similarity 0.6794 NPC155143
Remote Similarity 0.6791 NPC469763
Remote Similarity 0.6791 NPC469760
Remote Similarity 0.6791 NPC259644
Remote Similarity 0.6791 NPC25008
Remote Similarity 0.6791 NPC469786
Remote Similarity 0.6791 NPC73952
Remote Similarity 0.6791 NPC469765
Remote Similarity 0.6789 NPC470204
Remote Similarity 0.6788 NPC63751
Remote Similarity 0.6776 NPC242923
Remote Similarity 0.6768 NPC16659
Remote Similarity 0.6765 NPC47190
Remote Similarity 0.6763 NPC477044
Remote Similarity 0.6763 NPC477041
Remote Similarity 0.6763 NPC473640
Remote Similarity 0.6762 NPC317701
Remote Similarity 0.6761 NPC271862
Remote Similarity 0.6756 NPC935
Remote Similarity 0.6756 NPC267078
Remote Similarity 0.6751 NPC15573
Remote Similarity 0.6751 NPC183662
Remote Similarity 0.6751 NPC477119
Remote Similarity 0.6751 NPC217372
Remote Similarity 0.6743 NPC477714
Remote Similarity 0.6743 NPC475736
Remote Similarity 0.6737 NPC300238
Remote Similarity 0.6735 NPC317054
Remote Similarity 0.6734 NPC191415
Remote Similarity 0.6731 NPC100321
Remote Similarity 0.6731 NPC74413
Remote Similarity 0.6728 NPC471192
Remote Similarity 0.6726 NPC474357
Remote Similarity 0.6719 NPC311276
Remote Similarity 0.6717 NPC265710
Remote Similarity 0.6714 NPC127677
Remote Similarity 0.6714 NPC258062
Remote Similarity 0.6701 NPC201700
Remote Similarity 0.6696 NPC156003
Remote Similarity 0.6684 NPC469762
Remote Similarity 0.6683 NPC477167
Remote Similarity 0.6683 NPC474389
Remote Similarity 0.6683 NPC473342
Remote Similarity 0.6682 NPC223791
Remote Similarity 0.6682 NPC107077
Remote Similarity 0.6682 NPC98715
Remote Similarity 0.6667 NPC473380
Remote Similarity 0.6667 NPC225821
Remote Similarity 0.6667 NPC110602
Remote Similarity 0.6667 NPC75726
Remote Similarity 0.6667 NPC471603
Remote Similarity 0.6667 NPC473310
Remote Similarity 0.6667 NPC46225
Remote Similarity 0.6667 NPC31385
Remote Similarity 0.6667 NPC59269
Remote Similarity 0.6667 NPC111275
Remote Similarity 0.6667 NPC282231
Remote Similarity 0.6667 NPC240088
Remote Similarity 0.6651 NPC477045
Remote Similarity 0.6649 NPC469975
Remote Similarity 0.6637 NPC470323
Remote Similarity 0.6637 NPC475859
Remote Similarity 0.6637 NPC474877
Remote Similarity 0.6637 NPC475969
Remote Similarity 0.6635 NPC260900
Remote Similarity 0.6635 NPC193761
Remote Similarity 0.6635 NPC262898
Remote Similarity 0.6634 NPC308931
Remote Similarity 0.6634 NPC99939
Remote Similarity 0.6632 NPC469785
Remote Similarity 0.6621 NPC477715
Remote Similarity 0.6618 NPC280638
Remote Similarity 0.6615 NPC279918
Remote Similarity 0.6607 NPC24370
Remote Similarity 0.6607 NPC319232
Remote Similarity 0.6603 NPC265576
Remote Similarity 0.66 NPC477042
Remote Similarity 0.66 NPC469896
Remote Similarity 0.6593 NPC470730
Remote Similarity 0.6593 NPC477175
Remote Similarity 0.6593 NPC477176
Remote Similarity 0.6593 NPC8590
Remote Similarity 0.6593 NPC470729
Remote Similarity 0.6592 NPC229893
Remote Similarity 0.659 NPC207020
Remote Similarity 0.6589 NPC323927
Remote Similarity 0.6588 NPC300183
Remote Similarity 0.6587 NPC179701
Remote Similarity 0.6584 NPC165495
Remote Similarity 0.6584 NPC477003
Remote Similarity 0.6583 NPC284775
Remote Similarity 0.6581 NPC477420
Remote Similarity 0.6581 NPC477418
Remote Similarity 0.6579 NPC63279
Remote Similarity 0.6578 NPC114209
Remote Similarity 0.6575 NPC204491
Remote Similarity 0.6575 NPC470731
Remote Similarity 0.6575 NPC286696
Remote Similarity 0.6575 NPC203614
Remote Similarity 0.6575 NPC470732
Remote Similarity 0.6573 NPC477043
Remote Similarity 0.657 NPC326422
Remote Similarity 0.6564 NPC477177
Remote Similarity 0.6561 NPC308906
Remote Similarity 0.656 NPC267965
Remote Similarity 0.6557 NPC476073
Remote Similarity 0.6555 NPC314882
Remote Similarity 0.6553 NPC476460
Remote Similarity 0.655 NPC297642
Remote Similarity 0.6546 NPC194640
Remote Similarity 0.6546 NPC21174
Remote Similarity 0.6546 NPC40779
Remote Similarity 0.6546 NPC271797
Remote Similarity 0.6545 NPC27041
Remote Similarity 0.6538 NPC202812
Remote Similarity 0.6535 NPC165743
Remote Similarity 0.6532 NPC474195
Remote Similarity 0.653 NPC313640

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  833.55
ALogP  -1.2453
MLogP  5.97
XLogP  8.923
HDA  10
HBD  4
Rotatable Bonds  22
TPSA  167.6
RO5 Violation  2