2-[3-[8-(4-Bromophenoxy)octyl]-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl]-N-(4-phenoxyphenyl)acetamide

ID: ALA3623862

Chembl Id: CHEMBL3623862

PubChem CID: 122192835

Max Phase: Preclinical

Molecular Formula: C32H34BrN3O5

Molecular Weight: 620.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cn1c(=O)ccn(CCCCCCCCOc2ccc(Br)cc2)c1=O)Nc1ccc(Oc2ccccc2)cc1

Standard InChI:  InChI=1S/C32H34BrN3O5/c33-25-12-16-27(17-13-25)40-23-9-4-2-1-3-8-21-35-22-20-31(38)36(32(35)39)24-30(37)34-26-14-18-29(19-15-26)41-28-10-6-5-7-11-28/h5-7,10-20,22H,1-4,8-9,21,23-24H2,(H,34,37)

Standard InChI Key:  RCKBONCGKWQQMW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3623862

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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: 620.54

Molecular Weight (Monoisotopic): 619.1682

AlogP: 6.62

#Rotatable Bonds: 15

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: 6.77

CX LogD: 6.77

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.15

Np Likeness Score: -1.21

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