Details of the Drug

General Information of Drug (ID: DML4GU1)

Drug Name

99mTc-MIP-1404

Indication

Disease Entry	ICD 11	Status	REF
Prostate cancer	2C82.0	Phase 2	[1]
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Drug Type

?

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski):
4

Molecular Weight

1176.3

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

33

Hydrogen Bond Donor Count

11

Hydrogen Bond Acceptor Count

30

Chemical Identifiers

Formula: C40H53ClN10O23Tc
IUPAC Name: (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid;methanone;technetium-99(4+);chloride
Canonical SMILES: [CH-]=O.[CH-]=O.[CH-]=O.C1=CN(C(=N1)CN(CCCC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)CC2=NC=CN2CC(=O)N(CC(=O)O)CC(=O)O)CC(=O)N(CC(=O)O)CC(=O)O.[Cl-].[99Tc+4]
InChI: InChI=1S/C37H50N10O20.3CHO.ClH.Tc/c48-26(6-4-22(35(63)64)41-37(67)42-23(36(65)66)5-7-29(51)52)40-21(34(61)62)3-1-2-10-43(13-24-38-8-11-44(24)15-27(49)46(17-30(53)54)18-31(55)56)14-25-39-9-12-45(25)16-28(50)47(19-32(57)58)20-33(59)60;3*1-2;;/h8-9,11-12,21-23H,1-7,10,13-20H2,(H,40,48)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H2,41,42,67);3*1H;1H;/q;3*-1;;+4/p-1/t21-,22-,23-;;;;;/m0...../s1/i;;;;;1+1
InChIKey: XOJYSFPEJAILJZ-LCERUKBVSA-M

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glutamate carboxypeptidase II (GCPII)	TT9G4N0	FOLH1_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

ICD Disease Classification

02 Neoplasm

Disease Class

ICD-11: 2C82 Prostate cancer

The Studied Tissue

Prostate

The Studied Disease

Prostate cancer [ICD-11:2C82]

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Glutamate carboxypeptidase II (GCPII)	DTT	FOLH1	1.40E-09	2.08	2.21

Molecular Expression Atlas (MEA)

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References

1	ClinicalTrials.gov (NCT01667536) A Phase 2 Diagnostic Imaging Study With 99mTc-MIP-1404 in Men With High-Risk Prostate Cancer Scheduled for Radical Prostatectomy (RP) and Extended Pelvic Lymph Node Dissection (EPLND) Compared to Histopathology. U.S. National Institutes of Health.
2	99mTc-labeled small-molecule inhibitors of prostate-specific membrane antigen for molecular imaging of prostate cancer. J Nucl Med. 2013 Aug;54(8):1369-76.