Methyl (S)-6-(2-Amino-4-(methylthio)butanamido)-4-hydroxy-2-naphthoate

ID: ALA5203130

PubChem CID: 168292758

Max Phase: Preclinical

Molecular Formula: C17H20N2O4S

Molecular Weight: 348.42

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  COC(=O)c1cc(O)c2cc(NC(=O)[C@@H](N)CCSC)ccc2c1

Standard InChI:  InChI=1S/C17H20N2O4S/c1-23-17(22)11-7-10-3-4-12(9-13(10)15(20)8-11)19-16(21)14(18)5-6-24-2/h3-4,7-9,14,20H,5-6,18H2,1-2H3,(H,19,21)/t14-/m0/s1

Standard InChI Key:  RPTBQKSGYNIAKS-AWEZNQCLSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5203130

    ---

Associated Targets(Human)

PRMT1 Tchem Protein-arginine N-methyltransferase 1 (867 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 348.42Molecular Weight (Monoisotopic): 348.1144AlogP: 2.35#Rotatable Bonds: 6
Polar Surface Area: 101.65Molecular Species: NEUTRALHBA: 6HBD: 3
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 8.82CX Basic pKa: 8.12CX LogP: 1.69CX LogD: 1.29
Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.69Np Likeness Score: -0.36

References

1. Iannelli G, Milite C, Marechal N, Cura V, Bonnefond L, Troffer-Charlier N, Feoli A, Rescigno D, Wang Y, Cipriano A, Viviano M, Bedford MT, Cavarelli J, Castellano S, Sbardella G..  (2022)  Turning Nonselective Inhibitors of Type I Protein Arginine Methyltransferases into Potent and Selective Inhibitors of Protein Arginine Methyltransferase 4 through a Deconstruction-Reconstruction and Fragment-Growing Approach.,  65  (17.0): [PMID:35482954] [10.1021/acs.jmedchem.2c00252]

Source