General Information of the Compound
Compound ID
CP0402152
Compound Name
(S)-2-(3-((S)-1-Carboxy-5-(3-(4-iodophenyl)ureido)pentyl)ureido)pentanedioic Acid
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Synonyms
(2S)-2-[[(1S)-1-carboxy-5-[(4-iodophenyl)carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
(S)-2-(3-((S)-1-Carboxy-5-(3-(4-iodophenyl)ureido)pentyl)ureido)pentanedioicacid
(S)-2-(3-((S)-1-carboxy-5-(3-(4-iodophenyl)ureido)pentyl)ureido)pentanedioic acid
(s)-2-(3-((s)-1-carboxy-5-(3-(4-iodophenyl)ureido)pentyl)ureido) pentanedioic acid
754M4I9737
949575-22-8
AKOS040746114
BDBM50265783
CHEMBL456029
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-
MIP-1095
SCHEMBL11930755
UNII-754M4I9737
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Structure
Formula
C19H25IN4O8
Molecular Weight
564.333
Canonical SMILES
OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc1ccc(I)cc1)C(O)=O)C(O)=O
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InChI
InChI=1S/C19H25IN4O8/c20-11-4-6-12(7-5-11)22-18(31)21-10-2-1-3-13(16(27)28)23-19(32)24-14(17(29)30)8-9-15(25)26/h4-7,13-14H,1-3,8-10H2,(H,25,26)(H,27,28)(H,29,30)(H2,21,22,31)(H2,23,24,32)/t13-,14-/m0/s1
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InChIKey
LFEGKCKGGNXWDV-KBPBESRZSA-N
CAS
949575-22-8
Physicochemical Property
logP
1.6534
Rotatable Bonds
13
Heavy Atom Count
32
Polar Areas
194.16
Hydrogen Bond Donor Count
7
Hydrogen Bond Acceptor Count
5
Complexity
32

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 24957011
SID: 56254855
ChEMBL ID
CHEMBL456029
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02647, Glutamate carboxypeptidase 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000141 LNCaP
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 10 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( MIP-1095 )
Drug Name MIP-1095
Company Lantheus
Indication
Prostate cancer
Phase 1
Target(s)
Glutamate carboxypeptidase II (GCPII)
 Target Info 
Inhibitor