4-(4-((2s,5s)-2-(4,5-diphenyl-1H-imidazol-2-yl)-1,3-dioxan-5-yl)butyl)thiomorpholine

ID: ALA5275490

Chembl Id: CHEMBL5275490

Max Phase: Preclinical

Molecular Formula: C27H33N3O2S

Molecular Weight: 463.65

Names and Identifiers

Canonical SMILES:  c1ccc(-c2nc([C@H]3OC[C@@H](CCCCN4CCSCC4)CO3)[nH]c2-c2ccccc2)cc1

Standard InChI:  InChI=1S/C27H33N3O2S/c1-3-10-22(11-4-1)24-25(23-12-5-2-6-13-23)29-26(28-24)27-31-19-21(20-32-27)9-7-8-14-30-15-17-33-18-16-30/h1-6,10-13,21,27H,7-9,14-20H2,(H,28,29)/t21-,27+

Standard InChI Key:  UHHFXYUTIIVKOG-ZSQTZEJBSA-N

Alternative Forms

1. Parent:

   

   ALA5275490

   ---

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: 463.65

Molecular Weight (Monoisotopic): 463.2293

AlogP: 5.62

#Rotatable Bonds: 8

Polar Surface Area: 50.38

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.96

CX Basic pKa: 8.81

CX LogP: 5.09

CX LogD: 3.67

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.44

Np Likeness Score: -0.62

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