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

ID: ALA3623863

Chembl Id: CHEMBL3623863

PubChem CID: 122192836

Max Phase: Preclinical

Molecular Formula: C29H27BrIN3O5

Molecular Weight: 704.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cn1c(=O)c(I)cn(CCCCCOc2ccc(Br)cc2)c1=O)Nc1ccc(Oc2ccccc2)cc1

Standard InChI:  InChI=1S/C29H27BrIN3O5/c30-21-9-13-23(14-10-21)38-18-6-2-5-17-33-19-26(31)28(36)34(29(33)37)20-27(35)32-22-11-15-25(16-12-22)39-24-7-3-1-4-8-24/h1,3-4,7-16,19H,2,5-6,17-18,20H2,(H,32,35)

Standard InChI Key:  XJQWFLFAKIGYPQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3623863

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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: 704.36

Molecular Weight (Monoisotopic): 703.0179

AlogP: 6.06

#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: 6.43

CX LogD: 6.42

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.14

Np Likeness Score: -1.30

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