2-(3-Fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(5-phenyl-2-thienyl)-4(3H)-pyrimidinone

ID: ALA4860070

PubChem CID: 136054392

Max Phase: Preclinical

Molecular Formula: C29H23FN2O2S

Molecular Weight: 482.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc(-c2cccc(F)c2O)n(CCc2ccccc2)c(=O)c1-c1ccc(-c2ccccc2)s1

Standard InChI:  InChI=1S/C29H23FN2O2S/c1-19-26(25-16-15-24(35-25)21-11-6-3-7-12-21)29(34)32(18-17-20-9-4-2-5-10-20)28(31-19)22-13-8-14-23(30)27(22)33/h2-16,33H,17-18H2,1H3

Standard InChI Key:  TUXVJNGWRQKZGH-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4860070

   ---

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: 482.58

Molecular Weight (Monoisotopic): 482.1464

AlogP: 6.70

#Rotatable Bonds: 6

Polar Surface Area: 55.12

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.70

CX Basic pKa: ┄

CX LogP: 6.85

CX LogD: 6.67

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.29

Np Likeness Score: -0.74

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