N-((2r,5r)-2-(5-(4-fluorophenyl)-4-(pyridin-4-yl)-1H-imidazol-2-yl)-5-methyl-1,3-dioxan-5-yl)benzamide

ID: ALA5290093

Chembl Id: CHEMBL5290093

Max Phase: Preclinical

Molecular Formula: C26H23FN4O3

Molecular Weight: 458.49

Names and Identifiers

Canonical SMILES:  C[C@]1(NC(=O)c2ccccc2)CO[C@H](c2nc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)OC1

Standard InChI:  InChI=1S/C26H23FN4O3/c1-26(31-24(32)19-5-3-2-4-6-19)15-33-25(34-16-26)23-29-21(17-7-9-20(27)10-8-17)22(30-23)18-11-13-28-14-12-18/h2-14,25H,15-16H2,1H3,(H,29,30)(H,31,32)/t25-,26-

Standard InChI Key:  LJSMVJCZENREBC-DIVCQZSQSA-N

Alternative Forms

1. Parent:

   

   ALA5290093

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 458.49

Molecular Weight (Monoisotopic): 458.1754

AlogP: 4.51

#Rotatable Bonds: 5

Polar Surface Area: 89.13

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.88

CX Basic pKa: 4.15

CX LogP: 3.73

CX LogD: 3.73

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.46

Np Likeness Score: -0.75

References

1. Wu YJ, Meanwell NA..  (2021)  Geminal Diheteroatomic Motifs: Some Applications of Acetals, Ketals, and Their Sulfur and Nitrogen Homologues in Medicinal Chemistry and Drug Design.,  64  (14.0): [PMID:34213340] [10.1021/acs.jmedchem.1c00790]

Source

Source(1):

• Scientific Literature