General Information of Drug (ID: DMLA1ER)

Drug Name
EC20
Synonyms Technetium Tc-99m etarfolatide
Indication
Disease Entry ICD 11 Status REF
Ovarian cancer 2C73 Phase 3 [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 745.7
Logarithm of the Partition Coefficient (xlogp) -6.4
Rotatable Bond Count (rotbonds) 19
Hydrogen Bond Donor Count (hbonddonor) 12
Hydrogen Bond Acceptor Count (hbondacc) 17
Chemical Identifiers
Formula
C29H35N11O11S
IUPAC Name
(2R)-5-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
Canonical SMILES
C1=CC(=CC=C1C(=O)N[C@H](CCC(=O)NC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O)N)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
InChI
InChI=1S/C29H35N11O11S/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/h1-4,9,15-18,32,52H,5-8,10-11,30H2,(H,33,41)(H,36,44)(H,37,45)(H,38,46)(H,42,43)(H,48,49)(H,50,51)(H3,31,34,39,40,47)/t15-,16+,17-,18-/m0/s1
InChIKey
RKGPQAGUQDVJHG-MHORFTMASA-N
Cross-matching ID
PubChem CID
135428923
CAS Number
479578-27-3
TTD ID
D00BHL

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Folate receptor alpha (FOLR1) TTVC37M FOLR1_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Ovarian cancer
ICD Disease Classification 2C73
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Folate receptor alpha (FOLR1) DTT FOLR1 1.85E-04 -1.41 -1.75
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800020691)
2 EP patent application no. 2822386, Folate receptor alpha binding ligands.