6-Benzyl-3-(2-(benzyloxy)phenyl)-4,6-dihydropyrido[4,3-d]-pyrimidine-2,7(1H,3H)-dione

ID: ALA4061514

PubChem CID: 137635453

Max Phase: Preclinical

Molecular Formula: C27H23N3O3

Molecular Weight: 437.50

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C1Nc2cc(=O)n(Cc3ccccc3)cc2CN1c1ccccc1OCc1ccccc1

Standard InChI:  InChI=1S/C27H23N3O3/c31-26-15-23-22(17-29(26)16-20-9-3-1-4-10-20)18-30(27(32)28-23)24-13-7-8-14-25(24)33-19-21-11-5-2-6-12-21/h1-15,17H,16,18-19H2,(H,28,32)

Standard InChI Key:  ODSNFEZQSZVCNC-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

  1. Parent:

    ALA4061514

    ---

Associated Targets(Human)

SNRNP200 Tchem U5 small nuclear ribonucleoprotein 200 kDa helicase (313 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

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MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

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Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Biocomponents

Calculated Properties

Molecular Weight: 437.50Molecular Weight (Monoisotopic): 437.1739AlogP: 5.03#Rotatable Bonds: 6
Polar Surface Area: 63.57Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 11.95CX Basic pKa: CX LogP: 3.57CX LogD: 3.57
Aromatic Rings: 4Heavy Atoms: 33QED Weighted: 0.46Np Likeness Score: -0.83

References

1. Iwatani-Yoshihara M, Ito M, Klein MG, Yamamoto T, Yonemori K, Tanaka T, Miwa M, Morishita D, Endo S, Tjhen R, Qin L, Nakanishi A, Maezaki H, Kawamoto T..  (2017)  Discovery of Allosteric Inhibitors Targeting the Spliceosomal RNA Helicase Brr2.,  60  (13): [PMID:28586220] [10.1021/acs.jmedchem.7b00461]
2. Iwatani-Yoshihara, Misa M and 13 more authors.  2017-07-13  Discovery of Allosteric Inhibitors Targeting the Spliceosomal RNA Helicase Brr2.  [PMID:28586220]

Source