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

ID: ALA3623861

Chembl Id: CHEMBL3623861

PubChem CID: 122192834

Max Phase: Preclinical

Molecular Formula: C30H30BrN3O5

Molecular Weight: 592.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cn1c(=O)ccn(CCCCCCOc2ccc(Br)cc2)c1=O)Nc1ccc(Oc2ccccc2)cc1

Standard InChI:  InChI=1S/C30H30BrN3O5/c31-23-10-14-25(15-11-23)38-21-7-2-1-6-19-33-20-18-29(36)34(30(33)37)22-28(35)32-24-12-16-27(17-13-24)39-26-8-4-3-5-9-26/h3-5,8-18,20H,1-2,6-7,19,21-22H2,(H,32,35)

Standard InChI Key:  VQVXFOTZPSUZBA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3623861

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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: 5.84

#Rotatable Bonds: 13

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: 5.88

CX LogD: 5.88

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.20

Np Likeness Score: -1.28

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