2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(phenylmethyl)-4(3H)-pyrimidinone

ID: ALA4866041

PubChem CID: 136334632

Max Phase: Preclinical

Molecular Formula: C26H23FN2O2

Molecular Weight: 414.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc(-c2cccc(F)c2O)n(CCc2ccccc2)c(=O)c1Cc1ccccc1

Standard InChI:  InChI=1S/C26H23FN2O2/c1-18-22(17-20-11-6-3-7-12-20)26(31)29(16-15-19-9-4-2-5-10-19)25(28-18)21-13-8-14-23(27)24(21)30/h2-14,30H,15-17H2,1H3

Standard InChI Key:  BFDADFMMNADXMI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   15.1973   -3.1289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9049   -5.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3681   -3.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9533   -3.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1974   -5.5856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4866041

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 414.48

Molecular Weight (Monoisotopic): 414.1744

AlogP: 4.90

#Rotatable Bonds: 6

Polar Surface Area: 55.12

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.70

CX Basic pKa: 0.29

CX LogP: 5.60

CX LogD: 5.42

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.49

Np Likeness Score: -0.81

References

1. Ramanjulu JM, Williams SP, Lakdawala AS, DeMartino MP, Lan Y, Marquis RW..  (2021)  Overcoming the Pregnane X Receptor Liability: Rational Design to Eliminate PXR-Mediated CYP Induction.,  12  (9.0): [PMID:34531948] [10.1021/acsmedchemlett.1c00187]

Source

Source(1):

• Scientific Literature