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

ID: ALA3623858

Chembl Id: CHEMBL3623858

PubChem CID: 122192831

Max Phase: Preclinical

Molecular Formula: C35H33N3O5

Molecular Weight: 575.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cn1c(=O)ccn(CCCCCOc2ccc(-c3ccccc3)cc2)c1=O)Nc1ccc(Oc2ccccc2)cc1

Standard InChI:  InChI=1S/C35H33N3O5/c39-33(36-29-16-20-32(21-17-29)43-31-12-6-2-7-13-31)26-38-34(40)22-24-37(35(38)41)23-8-3-9-25-42-30-18-14-28(15-19-30)27-10-4-1-5-11-27/h1-2,4-7,10-22,24H,3,8-9,23,25-26H2,(H,36,39)

Standard InChI Key:  JTZNCIIYSFLNNS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3623858

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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: 575.67

Molecular Weight (Monoisotopic): 575.2420

AlogP: 6.36

#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: 6.32

CX LogD: 6.32

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.17

Np Likeness Score: -1.11

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