Methyl 4-(3-Acetyl-4-(butyryloxy)-1-(2-(2-methyl-1H-indol-3-yl)-ethyl)-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)benzoate

ID: ALA3237301

Max Phase: Preclinical

Molecular Formula: C29H30N2O6

Molecular Weight: 502.57

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCC(=O)OC1=C(C(C)=O)C(c2ccc(C(=O)OC)cc2)N(CCc2c(C)[nH]c3ccccc23)C1=O

Standard InChI:  InChI=1S/C29H30N2O6/c1-5-8-24(33)37-27-25(18(3)32)26(19-11-13-20(14-12-19)29(35)36-4)31(28(27)34)16-15-21-17(2)30-23-10-7-6-9-22(21)23/h6-7,9-14,26,30H,5,8,15-16H2,1-4H3

Standard InChI Key:  MERQXJMWAKHWIC-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

  1. Parent:

    ALA3237301

    ---

Associated Targets(non-human)

Grin1 Ionotropic glutamate receptor NMDA 1/2D (870 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Grin1 Glutamate NMDA receptor; Grin1/Grin2c (1127 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Grin1 Glutamate NMDA receptor; Grin1/Grin2a (798 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Grin1 Glutamate NMDA receptor; Grin1/Grin2b (1028 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 502.57Molecular Weight (Monoisotopic): 502.2104AlogP: 4.58#Rotatable Bonds: 9
Polar Surface Area: 105.77Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 10.60CX Basic pKa: CX LogP: 4.20CX LogD: 4.20
Aromatic Rings: 3Heavy Atoms: 37QED Weighted: 0.43Np Likeness Score: -0.43

References

1. Zimmerman SS, Khatri A, Garnier-Amblard EC, Mullasseril P, Kurtkaya NL, Gyoneva S, Hansen KB, Traynelis SF, Liotta DC..  (2014)  Design, synthesis, and structure-activity relationship of a novel series of GluN2C-selective potentiators.,  57  (6): [PMID:24512267] [10.1021/jm401695d]

Source