2-[3-[4-(4-Bromophenoxy)benzyl]-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl]-N-(4-phenoxyphenyl)acetamide

ID: ALA3623871

Chembl Id: CHEMBL3623871

PubChem CID: 122192844

Max Phase: Preclinical

Molecular Formula: C31H24BrN3O5

Molecular Weight: 598.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cn1c(=O)ccn(Cc2ccc(Oc3ccc(Br)cc3)cc2)c1=O)Nc1ccc(Oc2ccccc2)cc1

Standard InChI:  InChI=1S/C31H24BrN3O5/c32-23-8-14-27(15-9-23)40-26-12-6-22(7-13-26)20-34-19-18-30(37)35(31(34)38)21-29(36)33-24-10-16-28(17-11-24)39-25-4-2-1-3-5-25/h1-19H,20-21H2,(H,33,36)

Standard InChI Key:  BAIDEAWHIYRVFZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3623871

   ---

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: 598.45

Molecular Weight (Monoisotopic): 597.0899

AlogP: 6.04

#Rotatable Bonds: 9

Polar Surface Area: 91.56

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.14

CX Basic pKa:

CX LogP: 6.00

CX LogD: 6.00

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.22

Np Likeness Score: -1.18

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