2-[3-[[2-(4-Bromobenzyloxy)ethoxy]methyl]-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl]-N-(4-phenoxyphenyl)acetamide

ID: ALA3623870

Chembl Id: CHEMBL3623870

PubChem CID: 122192843

Max Phase: Preclinical

Molecular Formula: C28H26BrN3O6

Molecular Weight: 580.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cn1c(=O)ccn(COCCOCc2ccc(Br)cc2)c1=O)Nc1ccc(Oc2ccccc2)cc1

Standard InChI:  InChI=1S/C28H26BrN3O6/c29-22-8-6-21(7-9-22)19-36-16-17-37-20-31-15-14-27(34)32(28(31)35)18-26(33)30-23-10-12-25(13-11-23)38-24-4-2-1-3-5-24/h1-15H,16-20H2,(H,30,33)

Standard InChI Key:  ICDDFDXTTLMBNT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3623870

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 580.44

Molecular Weight (Monoisotopic): 579.1005

AlogP: 4.39

#Rotatable Bonds: 12

Polar Surface Area: 100.79

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.14

CX Basic pKa:

CX LogP: 4.51

CX LogD: 4.51

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.25

Np Likeness Score: -1.25

References

1. Babkov DA, Khandazhinskaya AL, Chizhov AO, Andrei G, Snoeck R, Seley-Radtke KL, Novikov MS..  (2015)  Toward the discovery of dual HCMV-VZV inhibitors: Synthesis, structure activity relationship analysis, and cytotoxicity studies of long chained 2-uracil-3-yl-N-(4-phenoxyphenyl)acetamides.,  23  (21): [PMID:26443550] [10.1016/j.bmc.2015.09.033]

Source

Source(1):

• Scientific Literature