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

ID: ALA4065018

Chembl Id: CHEMBL4065018

PubChem CID: 137348721

Max Phase: Preclinical

Molecular Formula: C27H23N3O3

Molecular Weight: 437.50

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C1Nc2cc(=O)n(Cc3ccccc3)cc2CN1c1cccc(OCc2ccccc2)c1

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

Standard InChI Key:  BHMKGMWMMMZMJN-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4065018

    ---

Associated Targets(Human)

SNRNP200 Tchem U5 small nuclear ribonucleoprotein 200 kDa helicase (313 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
EIF4A1 Tchem Eukaryotic initiation factor 4A-I (286 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
EIF4A3 Tchem Eukaryotic initiation factor 4A-III (131 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DHX29 Tbio ATP-dependent RNA helicase DHX29 (17 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: 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: 11.96CX Basic pKa: CX LogP: 3.57CX LogD: 3.57
Aromatic Rings: 4Heavy Atoms: 33QED Weighted: 0.46Np Likeness Score: -1.00

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]

Source