rac-Benzyl 4-(4-(benzyloxy)-3-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

ID: ALA2385917

Max Phase: Preclinical

Molecular Formula: C27H26N2O5

Molecular Weight: 458.51

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc(C2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)ccc1OCc1ccccc1

Standard InChI:  InChI=1S/C27H26N2O5/c1-18-24(26(30)34-17-20-11-7-4-8-12-20)25(29-27(31)28-18)21-13-14-22(23(15-21)32-2)33-16-19-9-5-3-6-10-19/h3-15,25H,16-17H2,1-2H3,(H2,28,29,31)

Standard InChI Key:  QOEWGDITQMOJFF-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

  1. Parent:

    ALA2385917

    ---

Associated Targets(Human)

RORA Tchem Nuclear receptor ROR-alpha (562 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: 458.51Molecular Weight (Monoisotopic): 458.1842AlogP: 4.65#Rotatable Bonds: 8
Polar Surface Area: 85.89Molecular Species: NEUTRALHBA: 5HBD: 2
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 12.58CX Basic pKa: CX LogP: 4.02CX LogD: 4.02
Aromatic Rings: 3Heavy Atoms: 34QED Weighted: 0.48Np Likeness Score: -0.59

References

1. Dubernet M, Duguet N, Colliandre L, Berini C, Helleboid S, Bourotte M, Daillet M, Maingot L, Daix S, Delhomel JF, Morin-Allory L, Routier S, Walczak R..  (2013)  Identification of New Nonsteroidal RORα Ligands; Related Structure-Activity Relationships and Docking Studies.,  (6): [PMID:24900700] [10.1021/ml300471d]

Source