Drug Information

Drug ID:  NPD7245
Drug Name:  Technetium (99Mtc) Etarfolatide
Molecular Formula:  C29H34N11O11S.O.Tc
Canonical SMILES:  SC[C@@H](C(=O)O)N=C([C@@H](N=C([C@H](C[N-]C(=O)CC[C@H](C(=O)O)NC(=C1C=CC(=NCc2cnc3c(n2)c(O)nc(=N)[nH]3)C=C1)[O-])[NH-])O)CC(=O)[O-])O.[Tc+4].[O]
Standard InCHI:  InChI=1S/C29H34N11O11S.O.Tc/c30-15(24(45)37-17(7-20(42)43)25(46)38-18(11-52)28(50)51)10-33-19(41)6-5-16(27(48)49)36-23(44)12-1-3-13(4-2-12)32-8-14-9-34-22-21(35-14)26(47)40-29(31)39-22;;/h1-4,9,15-18,30H,5-8,10-11H2,(H12,31,32,33,34,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52);;/q-1;;+4/p-3/t15-,16+,17-,18-;;/m0../s1
Standard InCHIKey:  IDFGFAAIUBPTLX-LZVBVRJLSA-K
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD7245

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 0.715 NPC147983
Intermediate Similarity 0.715 NPC177996
Remote Similarity 0.6471 NPC144223
Remote Similarity 0.6223 NPC60537
Remote Similarity 0.6222 NPC185903
Remote Similarity 0.6222 NPC286696
Remote Similarity 0.6184 NPC328924
Remote Similarity 0.6167 NPC210947
Remote Similarity 0.6108 NPC63433
Remote Similarity 0.6056 NPC18223
Remote Similarity 0.6056 NPC237812
Remote Similarity 0.6054 NPC327477
Remote Similarity 0.6009 NPC323244
Remote Similarity 0.5955 NPC477417
Remote Similarity 0.5955 NPC477419
Remote Similarity 0.5947 NPC64216
Remote Similarity 0.5944 NPC126634
Remote Similarity 0.5941 NPC240084
Remote Similarity 0.5929 NPC477634
Remote Similarity 0.5905 NPC201900
Remote Similarity 0.5893 NPC238945
Remote Similarity 0.5888 NPC313421
Remote Similarity 0.5866 NPC235501
Remote Similarity 0.5866 NPC470138
Remote Similarity 0.5819 NPC69843
Remote Similarity 0.5808 NPC477633
Remote Similarity 0.5806 NPC182507
Remote Similarity 0.5753 NPC214827
Remote Similarity 0.5753 NPC314930
Remote Similarity 0.5714 NPC313514
Remote Similarity 0.5702 NPC89987
Remote Similarity 0.5676 NPC475024
Remote Similarity 0.5652 NPC40530
Remote Similarity 0.5652 NPC314281
Remote Similarity 0.5652 NPC470140
Remote Similarity 0.5645 NPC470139
Remote Similarity 0.5643 NPC295452
Remote Similarity 0.5643 NPC171393
Remote Similarity 0.5635 NPC243319
Remote Similarity 0.5634 NPC210123
Remote Similarity 0.5633 NPC477635
Remote Similarity 0.5633 NPC477630
Remote Similarity 0.5613 NPC314056
Remote Similarity 0.5611 NPC473376
Remote Similarity 0.5606 NPC124276
Remote Similarity 0.5604 NPC25465
Remote Similarity 0.56 NPC54981

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  741.19
ALogP  -3.7228
MLogP  2.12
XLogP  -2.69
HDA  22
HBD  8
Rotatable Bonds  28
TPSA  377.48
RO5 Violation  3