N-(2-methoxybenzyl)-N-(4-phenoxypyridin-3-yl)acetamide

ID: ALA253597

Chembl Id: CHEMBL253597

Cas Number: 1005325-43-8

PubChem CID: 11653141

Max Phase: Preclinical

Molecular Formula: C21H20N2O3

Molecular Weight: 348.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N(Cc1ccccc1O[11CH3])c1cnccc1Oc1ccccc1

Standard InChI:  InChI=1S/C21H20N2O3/c1-16(24)23(15-17-8-6-7-11-20(17)25-2)19-14-22-13-12-21(19)26-18-9-4-3-5-10-18/h3-14H,15H2,1-2H3/i2-1

Standard InChI Key:  DHZBNHMEIOBPAE-JVVVGQRLSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 348.40

Molecular Weight (Monoisotopic): 348.1474

AlogP: 4.44

#Rotatable Bonds: 6

Polar Surface Area: 51.66

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.27

CX LogP: 2.92

CX LogD: 2.92

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.66

Np Likeness Score: -0.91

References

1. Briard E, Zoghbi SS, Imaizumi M, Gourley JP, Shetty HU, Hong J, Cropley V, Fujita M, Innis RB, Pike VW..  (2008)  Synthesis and evaluation in monkey of two sensitive 11C-labeled aryloxyanilide ligands for imaging brain peripheral benzodiazepine receptors in vivo.,  51  (1): [PMID:18067245] [10.1021/jm0707370]

2. Gao M, Wang M, Hutchins GD, Zheng QH..  (2010)  [(11)C]Dimebon, radiosynthesis and lipophilicity of a new potential PET agent for imaging of Alzheimer's disease and Huntington's disease.,  20  (8): [PMID:20299213] [10.1016/j.bmcl.2010.02.094]

3. Barresi E, Robello M, Costa B, Da Pozzo E, Baglini E, Salerno S, Da Settimo F, Martini C, Taliani S..  (2021)  An update into the medicinal chemistry of translocator protein (TSPO) ligands.,  209  [PMID:33081988] [10.1016/j.ejmech.2020.112924]

Source

Source(1):

• Scientific Literature