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

ID: ALA3623864

Chembl Id: CHEMBL3623864

PubChem CID: 122192837

Max Phase: Preclinical

Molecular Formula: C30H30BrN3O4

Molecular Weight: 576.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cn1c(=O)ccn(CCCCCOc2ccc(Br)cc2)c1=O)Nc1ccc(Cc2ccccc2)cc1

Standard InChI:  InChI=1S/C30H30BrN3O4/c31-25-11-15-27(16-12-25)38-20-6-2-5-18-33-19-17-29(36)34(30(33)37)22-28(35)32-26-13-9-24(10-14-26)21-23-7-3-1-4-8-23/h1,3-4,7-17,19H,2,5-6,18,20-22H2,(H,32,35)

Standard InChI Key:  OGARTBXCALOTLQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3623864

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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: 576.49

Molecular Weight (Monoisotopic): 575.1420

AlogP: 5.25

#Rotatable Bonds: 12

Polar Surface Area: 82.33

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.14

CX Basic pKa:

CX LogP: 6.03

CX LogD: 6.03

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.23

Np Likeness Score: -1.25

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