US9315499, 2008

ID: ALA3952508

Chembl Id: CHEMBL3952508

PubChem CID: 121284833

Max Phase: Preclinical

Molecular Formula: C23H22Cl2N4O3

Molecular Weight: 473.36

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)c(Cl)c3)cc3cccnc32)C1

Standard InChI:  InChI=1S/C23H22Cl2N4O3/c1-23(2)12-28(13-23)19(30)11-29-20-15(4-3-7-26-20)9-16(22(29)32)21(31)27-10-14-5-6-17(24)18(25)8-14/h3-9H,10-13H2,1-2H3,(H,27,31)

Standard InChI Key:  SVSFIRWBHLNJEG-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3952508

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Associated Targets(non-human)

UL54 Human herpesvirus 5 DNA polymerase (104 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: 473.36Molecular Weight (Monoisotopic): 472.1069AlogP: 3.50#Rotatable Bonds: 5
Polar Surface Area: 84.30Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 13.15CX Basic pKa: 2.20CX LogP: 2.75CX LogD: 2.75
Aromatic Rings: 3Heavy Atoms: 32QED Weighted: 0.62Np Likeness Score: -1.46

References

1.  (2016)  Cytomegalovirus inhibitor compounds, 

Source

Source(1):