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

ID: ALA3623869

Chembl Id: CHEMBL3623869

PubChem CID: 122192842

Max Phase: Preclinical

Molecular Formula: C29H28BrN3O5

Molecular Weight: 578.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cn1c(=O)ccn(CCCCOCc2ccc(Br)cc2)c1=O)Nc1ccc(Oc2ccccc2)cc1

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

Standard InChI Key:  ICKPYMIXTFJMHN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3623869

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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: 5.20

#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: 5.03

CX LogD: 5.03

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.23

Np Likeness Score: -1.38

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