(S)-N-((2,2-diphenyl-1,3-dioxolan-4-yl)methyl)-2-(2-(pyridin-4-yl)phenoxy)ethan-1-amine

ID: ALA5284344

Chembl Id: CHEMBL5284344

Max Phase: Preclinical

Molecular Formula: C29H28N2O3

Molecular Weight: 452.55

Names and Identifiers

Canonical SMILES:  c1ccc(C2(c3ccccc3)OC[C@H](CNCCOc3ccccc3-c3ccncc3)O2)cc1

Standard InChI:  InChI=1S/C29H28N2O3/c1-3-9-24(10-4-1)29(25-11-5-2-6-12-25)33-22-26(34-29)21-31-19-20-32-28-14-8-7-13-27(28)23-15-17-30-18-16-23/h1-18,26,31H,19-22H2/t26-/m0/s1

Standard InChI Key:  NOUZOGGHCLLGOM-SANMLTNESA-N

Alternative Forms

1. Parent:

   

   ALA5284344

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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: 452.55

Molecular Weight (Monoisotopic): 452.2100

AlogP: 5.03

#Rotatable Bonds: 9

Polar Surface Area: 52.61

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.89

CX LogP: 5.68

CX LogD: 4.19

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.36

Np Likeness Score: -0.16

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