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

ID: ALA3623872

Chembl Id: CHEMBL3623872

PubChem CID: 122192845

Max Phase: Preclinical

Molecular Formula: C30H30BrN3O5

Molecular Weight: 592.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C(=O)Cn1c(=O)ccn(CCCCCOc2ccc(Br)cc2)c1=O)c1ccc(Oc2ccccc2)cc1

Standard InChI:  InChI=1S/C30H30BrN3O5/c1-32(24-12-16-27(17-13-24)39-26-8-4-2-5-9-26)29(36)22-34-28(35)18-20-33(30(34)37)19-6-3-7-21-38-25-14-10-23(31)11-15-25/h2,4-5,8-18,20H,3,6-7,19,21-22H2,1H3

Standard InChI Key:  BKIZOKFJQVOGFV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3623872

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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: 592.49

Molecular Weight (Monoisotopic): 591.1369

AlogP: 5.48

#Rotatable Bonds: 12

Polar Surface Area: 82.77

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.03

CX Basic pKa:

CX LogP: 5.30

CX LogD: 5.30

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.20

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