(9S,15S)-1-(4-Iodophenyl)-1,7,13-trioxo-2,8,12,14-tetraazaheptadecane-9,15,17-tricarboxylic Acid

ID: ALA4558538

PubChem CID: 153564423

Max Phase: Preclinical

Molecular Formula: C22H29IN4O9

Molecular Weight: 620.40

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(O)CC[C@H](NC(=O)NCC[C@H](NC(=O)CCCCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O

Standard InChI:  InChI=1S/C22H29IN4O9/c23-14-6-4-13(5-7-14)19(31)24-11-2-1-3-17(28)26-16(21(34)35)10-12-25-22(36)27-15(20(32)33)8-9-18(29)30/h4-7,15-16H,1-3,8-12H2,(H,24,31)(H,26,28)(H,29,30)(H,32,33)(H,34,35)(H2,25,27,36)/t15-,16-/m0/s1

Standard InChI Key:  JQPKPIVIQMPYRK-HOTGVXAUSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4558538

    ---

Associated Targets(Human)

FOLH1 Tclin Glutamate carboxypeptidase II (711 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 620.40Molecular Weight (Monoisotopic): 620.0979AlogP: 0.77#Rotatable Bonds: 16
Polar Surface Area: 211.23Molecular Species: ACIDHBA: 6HBD: 7
#RO5 Violations: 2HBA (Lipinski): 13HBD (Lipinski): 7#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.18CX Basic pKa: CX LogP: 0.20CX LogD: -9.50
Aromatic Rings: 1Heavy Atoms: 36QED Weighted: 0.10Np Likeness Score: -0.63

References

1. Kim K, Kwon H, Barinka C, Motlova L, Nam S, Choi D, Ha H, Nam H, Son SH, Minn I, Pomper MG, Yang X, Kutil Z, Byun Y..  (2020)  Novel β- and γ-Amino Acid-Derived Inhibitors of Prostate-Specific Membrane Antigen.,  63  (6): [PMID:32097010] [10.1021/acs.jmedchem.9b02022]

Source