2-[3-[5-(4-Bromophenoxy)pentyl]-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl]-N-phenylacetamide

ID: ALA3623866

Chembl Id: CHEMBL3623866

PubChem CID: 122192839

Max Phase: Preclinical

Molecular Formula: C23H24BrN3O4

Molecular Weight: 486.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cn1c(=O)ccn(CCCCCOc2ccc(Br)cc2)c1=O)Nc1ccccc1

Standard InChI:  InChI=1S/C23H24BrN3O4/c24-18-9-11-20(12-10-18)31-16-6-2-5-14-26-15-13-22(29)27(23(26)30)17-21(28)25-19-7-3-1-4-8-19/h1,3-4,7-13,15H,2,5-6,14,16-17H2,(H,25,28)

Standard InChI Key:  UUZZHTACEAXTLT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3623866

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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: 486.37

Molecular Weight (Monoisotopic): 485.0950

AlogP: 3.66

#Rotatable Bonds: 10

Polar Surface Area: 82.33

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.14

CX Basic pKa:

CX LogP: 3.94

CX LogD: 3.94

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.44

Np Likeness Score: -1.50

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