2-(3-fluoro-2-hydroxyphenyl)-5-(5-(hydroxymethyl)thiophen-2-yl)-6-methyl-3-phenethylpyrimidin-4(3H)-one

ID: ALA4871972

PubChem CID: 164623498

Max Phase: Preclinical

Molecular Formula: C24H21FN2O3S

Molecular Weight: 436.51

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H21FN2O3S/c1-15-21(20-11-10-17(14-28)31-20)24(30)27(13-12-16-6-3-2-4-7-16)23(26-15)18-8-5-9-19(25)22(18)29/h2-11,28-29H,12-14H2,1H3

Standard InChI Key:  IKHPDBNPSSKDDD-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4871972

   ---

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: 436.51

Molecular Weight (Monoisotopic): 436.1257

AlogP: 4.53

#Rotatable Bonds: 6

Polar Surface Area: 75.35

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.70

CX Basic pKa: ┄

CX LogP: 4.57

CX LogD: 4.39

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.47

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