benzyl 1-(5-(1H-tetrazol-5-yl)pentyl)-4-(biphenyl-4-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

ID: ALA3899482

Chembl Id: CHEMBL3899482

PubChem CID: 134134072

Max Phase: Preclinical

Molecular Formula: C31H32N6O3

Molecular Weight: 536.64

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC1=C(C(=O)OCc2ccccc2)C(c2ccc(-c3ccccc3)cc2)NC(=O)N1CCCCCc1nnn[nH]1

Standard InChI:  InChI=1S/C31H32N6O3/c1-22-28(30(38)40-21-23-11-5-2-6-12-23)29(26-18-16-25(17-19-26)24-13-7-3-8-14-24)32-31(39)37(22)20-10-4-9-15-27-33-35-36-34-27/h2-3,5-8,11-14,16-19,29H,4,9-10,15,20-21H2,1H3,(H,32,39)(H,33,34,35,36)

Standard InChI Key:  VSVTZFHNESNAEP-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3899482

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Associated Targets(non-human)

BK polyomavirus (44 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Large T antigen (1457 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: 536.64Molecular Weight (Monoisotopic): 536.2536AlogP: 5.36#Rotatable Bonds: 11
Polar Surface Area: 113.10Molecular Species: ACIDHBA: 6HBD: 2
#RO5 Violations: 2HBA (Lipinski): 9HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 5.08CX Basic pKa: CX LogP: 4.95CX LogD: 3.41
Aromatic Rings: 4Heavy Atoms: 40QED Weighted: 0.20Np Likeness Score: -1.09

References

1. Manos-Turvey A, Al-Ashtal HA, Needham PG, Hartline CB, Prichard MN, Wipf P, Brodsky JL..  (2016)  Dihydropyrimidinones and -thiones with improved activity against human polyomavirus family members.,  26  (20): [PMID:27624078] [10.1016/j.bmcl.2016.08.080]

Source