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

ID: ALA4859029

PubChem CID: 135513459

Max Phase: Preclinical

Molecular Formula: C24H21FN2O2S

Molecular Weight: 420.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2c(C)nc(-c3cccc(F)c3O)n(CCc3ccccc3)c2=O)s1

Standard InChI:  InChI=1S/C24H21FN2O2S/c1-15-11-12-20(30-15)21-16(2)26-23(18-9-6-10-19(25)22(18)28)27(24(21)29)14-13-17-7-4-3-5-8-17/h3-12,28H,13-14H2,1-2H3

Standard InChI Key:  FOSZTBOMAKNEAC-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4859029

   ---

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: 420.51

Molecular Weight (Monoisotopic): 420.1308

AlogP: 5.34

#Rotatable Bonds: 5

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: 5.85

CX LogD: 5.68

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.47

Np Likeness Score: -1.04

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