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

ID: ALA3623859

Chembl Id: CHEMBL3623859

PubChem CID: 122192832

Max Phase: Preclinical

Molecular Formula: C27H24BrN3O5

Molecular Weight: 550.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cn1c(=O)ccn(CCCOc2ccc(Br)cc2)c1=O)Nc1ccc(Oc2ccccc2)cc1

Standard InChI:  InChI=1S/C27H24BrN3O5/c28-20-7-11-22(12-8-20)35-18-4-16-30-17-15-26(33)31(27(30)34)19-25(32)29-21-9-13-24(14-10-21)36-23-5-2-1-3-6-23/h1-3,5-15,17H,4,16,18-19H2,(H,29,32)

Standard InChI Key:  SSDNYFBLKSHWSO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3623859

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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: 550.41

Molecular Weight (Monoisotopic): 549.0899

AlogP: 4.67

#Rotatable Bonds: 10

Polar Surface Area: 91.56

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.14

CX Basic pKa:

CX LogP: 4.48

CX LogD: 4.48

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.29

Np Likeness Score: -1.44

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