1-(3-((2s,5s)-2-(4,5-diphenyl-1H-imidazol-2-yl)-1,3-dioxan-5-yl)propyl)-3,5-dimethyl-1H-pyrazole

ID: ALA5284960

Chembl Id: CHEMBL5284960

Max Phase: Preclinical

Molecular Formula: C27H30N4O2

Molecular Weight: 442.56

Names and Identifiers

Canonical SMILES:  Cc1cc(C)n(CCC[C@H]2CO[C@@H](c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)OC2)n1

Standard InChI:  InChI=1S/C27H30N4O2/c1-19-16-20(2)31(30-19)15-9-10-21-17-32-27(33-18-21)26-28-24(22-11-5-3-6-12-22)25(29-26)23-13-7-4-8-14-23/h3-8,11-14,16,21,27H,9-10,15,17-18H2,1-2H3,(H,28,29)/t21-,27+

Standard InChI Key:  BIZMDYNVJVLPPY-ZSQTZEJBSA-N

Alternative Forms

1. Parent:

   

   ALA5284960

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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: 442.56

Molecular Weight (Monoisotopic): 442.2369

AlogP: 5.70

#Rotatable Bonds: 7

Polar Surface Area: 64.96

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.96

CX Basic pKa: 4.01

CX LogP: 4.83

CX LogD: 4.83

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.40

Np Likeness Score: -0.96

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