N-[(2,5-dimethoxyphenyl)methyl]-N-(5-fluoro-2-phenoxyphenyl)acetamide

ID: ALA401000

Chembl Id: CHEMBL401000

Cas Number: 505084-32-2

PubChem CID: 5458184

Max Phase: Preclinical

Molecular Formula: C23H22FNO4

Molecular Weight: 395.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(O[11CH3])c(CN(C(C)=O)c2cc(F)ccc2Oc2ccccc2)c1

Standard InChI:  InChI=1S/C23H22FNO4/c1-16(26)25(15-17-13-20(27-2)10-12-22(17)28-3)21-14-18(24)9-11-23(21)29-19-7-5-4-6-8-19/h4-14H,15H2,1-3H3/i3-1

Standard InChI Key:  DCRZYADKQRHHSF-KTXUZGJCSA-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: 395.43

Molecular Weight (Monoisotopic): 395.1533

AlogP: 5.19

#Rotatable Bonds: 7

Polar Surface Area: 48.00

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.13

CX LogD: 4.13

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.55

Np Likeness Score: -0.97

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. 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