2-[2,6-Dioxo-3-(6-phenylhexyl)-3,6-dihydropyrimidin-1(2H)-yl]-N-(4-phenoxyphenyl)acetamide

ID: ALA3623868

Chembl Id: CHEMBL3623868

PubChem CID: 122192841

Max Phase: Preclinical

Molecular Formula: C30H31N3O4

Molecular Weight: 497.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cn1c(=O)ccn(CCCCCCc2ccccc2)c1=O)Nc1ccc(Oc2ccccc2)cc1

Standard InChI:  InChI=1S/C30H31N3O4/c34-28(31-25-16-18-27(19-17-25)37-26-14-8-4-9-15-26)23-33-29(35)20-22-32(30(33)36)21-10-2-1-5-11-24-12-6-3-7-13-24/h3-4,6-9,12-20,22H,1-2,5,10-11,21,23H2,(H,31,34)

Standard InChI Key:  NQHKTDSUPUTNNL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3623868

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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: 497.60

Molecular Weight (Monoisotopic): 497.2315

AlogP: 5.24

#Rotatable Bonds: 12

Polar Surface Area: 82.33

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.14

CX Basic pKa:

CX LogP: 5.80

CX LogD: 5.80

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.27

Np Likeness Score: -1.10

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