Details of the Drug

General Information of Drug (ID: DMB9ADM)

Drug Name
FolateImmune
Synonyms Folate-FITC; EC-17; UNII-V7YQ6134AE; V7YQ6134AE; EC17 (Folate-FITC); Folate-fluorescein conjugate; DTXSID40207031; ZMTAPBHUSYTHBY-PMERELPUSA-N; EC 17; DB12559; 910661-23-3; 1159606-35-5
Indication
Disease Entry ICD 11 Status REF
Renal cell carcinoma 2C90 Phase 2 [1]
Solid tumour/cancer 2A00-2F9Z Phase 2 [2]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 872.9
Logarithm of the Partition Coefficient (xlogp) 1.3
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 9
Hydrogen Bond Acceptor Count (hbondacc) 15
Chemical Identifiers
Formula
C42H36N10O10S
IUPAC Name
(2S)-5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]amino]-5-oxopentanoic acid
Canonical SMILES
C1=CC(=CC=C1C(=O)N(CCNC(=S)NC2=CC3=C(C=C2)C4(C5=C(C=C(C=C5)O)OC6=C4C=CC(=C6)O)OC3=O)[C@@H](CCC(=O)N)C(=O)O)NCC7=CN=C8C(=N7)C(=O)NC(=N8)N
InChI
InChI=1S/C42H36N10O10S/c43-33(55)12-11-30(38(58)59)52(37(57)20-1-3-21(4-2-20)46-18-23-19-47-35-34(48-23)36(56)51-40(44)50-35)14-13-45-41(63)49-22-5-8-27-26(15-22)39(60)62-42(27)28-9-6-24(53)16-31(28)61-32-17-25(54)7-10-29(32)42/h1-10,15-17,19,30,46,53-54H,11-14,18H2,(H2,43,55)(H,58,59)(H2,45,49,63)(H3,44,47,50,51,56)/t30-/m0/s1
InChIKey
ZMTAPBHUSYTHBY-PMERELPUSA-N
Cross-matching ID
PubChem CID
135564966
CAS Number
583037-91-6
UNII
V7YQ6134AE
DrugBank ID
DB12559
TTD ID
D0N8JG
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

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 [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Renal cell carcinoma
ICD Disease Classification 2C90
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 ClinicalTrials.gov (NCT01511055) Intra-op Detection of Occult Ovarian Carcinoma Using a Folate-Alpha Receptor Specific Fluorescent Ligand. U.S. National Institutes of Health.
2 ClinicalTrials.gov (NCT00485563) A Phase II Study of EC17 (Folate-hapten Conjugate) in Patients With Progressive Metastatic Renal Cell Carcinoma. U.S. National Institutes of Health.
3 Responsiveness of the Effective Consumer Scale (EC-17). J Rheumatol. 2009 Sep;36(9):2087-91.