ID: ALA5179737

Max Phase: Preclinical

Molecular Formula: C15H15NO2

Molecular Weight: 241.29

Representations

Canonical SMILES:  CC(=O)N(C)c1ccccc1Oc1ccccc1

Standard InChI:  InChI=1S/C15H15NO2/c1-12(17)16(2)14-10-6-7-11-15(14)18-13-8-4-3-5-9-13/h3-11H,1-2H3

Standard InChI Key:  SRGCVHPINYBIOC-UHFFFAOYSA-N

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

Properties

Molecular Weight: 241.29

Molecular Weight (Monoisotopic): 241.1103

AlogP: 3.46

#Rotatable Bonds: 3

Polar Surface Area: 29.54

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.58

CX LogD: 2.58

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.82

Np Likeness Score: -0.95

References

1. 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