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

ID: ALA3623856

Chembl Id: CHEMBL3623856

PubChem CID: 122192829

Max Phase: Preclinical

Molecular Formula: C29H28BrN3O5

Molecular Weight: 578.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cn1c(=O)ccn(CCCCCOc2cccc(Br)c2)c1=O)Nc1ccc(Oc2ccccc2)cc1

Standard InChI:  InChI=1S/C29H28BrN3O5/c30-22-8-7-11-26(20-22)37-19-6-2-5-17-32-18-16-28(35)33(29(32)36)21-27(34)31-23-12-14-25(15-13-23)38-24-9-3-1-4-10-24/h1,3-4,7-16,18,20H,2,5-6,17,19,21H2,(H,31,34)

Standard InChI Key:  LUNMODNIPNYFRK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3623856

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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: 578.46

Molecular Weight (Monoisotopic): 577.1212

AlogP: 5.45

#Rotatable Bonds: 12

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: 5.44

CX LogD: 5.44

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.23

Np Likeness Score: -1.37

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