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

ID: ALA3623857

Chembl Id: CHEMBL3623857

PubChem CID: 122192830

Max Phase: Preclinical

Molecular Formula: C30H28N4O5

Molecular Weight: 524.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(OCCCCCn2ccc(=O)n(CC(=O)Nc3ccc(Oc4ccccc4)cc3)c2=O)cc1

Standard InChI:  InChI=1S/C30H28N4O5/c31-21-23-9-13-25(14-10-23)38-20-6-2-5-18-33-19-17-29(36)34(30(33)37)22-28(35)32-24-11-15-27(16-12-24)39-26-7-3-1-4-8-26/h1,3-4,7-17,19H,2,5-6,18,20,22H2,(H,32,35)

Standard InChI Key:  KDBQKNPKBXXOJF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3623857

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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: 524.58

Molecular Weight (Monoisotopic): 524.2060

AlogP: 4.56

#Rotatable Bonds: 12

Polar Surface Area: 115.35

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.14

CX Basic pKa:

CX LogP: 4.53

CX LogD: 4.53

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.27

Np Likeness Score: -1.45

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