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

ID: ALA5268786

Chembl Id: CHEMBL5268786

Max Phase: Preclinical

Molecular Formula: C24H26FN5O4

Molecular Weight: 467.50

Names and Identifiers

Canonical SMILES:  C[C@]1(NC(=O)N2CCOCC2)CO[C@H](c2nc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)OC1

Standard InChI:  InChI=1S/C24H26FN5O4/c1-24(29-23(31)30-10-12-32-13-11-30)14-33-22(34-15-24)21-27-19(16-2-4-18(25)5-3-16)20(28-21)17-6-8-26-9-7-17/h2-9,22H,10-15H2,1H3,(H,27,28)(H,29,31)/t22-,24-

Standard InChI Key:  VDGCALOJSXKVNQ-HCGLCNNCSA-N

Alternative Forms

1. Parent:

   

   ALA5268786

   ---

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: 467.50

Molecular Weight (Monoisotopic): 467.1969

AlogP: 3.12

#Rotatable Bonds: 4

Polar Surface Area: 101.60

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.88

CX Basic pKa: 4.15

CX LogP: 1.77

CX LogD: 1.77

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.61

Np Likeness Score: -1.03

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