ID: ALA4208737

Max Phase: Preclinical

Molecular Formula: C14H12FNO2

Molecular Weight: 245.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)c1ccc(OCc2ccccc2F)cc1

Standard InChI:  InChI=1S/C14H12FNO2/c15-13-4-2-1-3-11(13)9-18-12-7-5-10(6-8-12)14(16)17/h1-8H,9H2,(H2,16,17)

Standard InChI Key:  ARHAVVDXPGTLBI-UHFFFAOYSA-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

Properties

Molecular Weight: 245.25

Molecular Weight (Monoisotopic): 245.0852

AlogP: 2.50

#Rotatable Bonds: 4

Polar Surface Area: 52.32

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.53

CX LogD: 2.53

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.90

Np Likeness Score: -1.52

References

1. Yeon SK, Choi JW, Park JH, Lee YR, Kim HJ, Shin SJ, Jang BK, Kim S, Bahn YS, Han G, Lee YS, Pae AN, Park KD..  (2018)  Synthesis and evaluation of biaryl derivatives for structural characterization of selective monoamine oxidase B inhibitors toward Parkinson's disease therapy.,  26  (1): [PMID:29198609] [10.1016/j.bmc.2017.11.036]

2. Murthy S, Desantis J, Verheugd P, Maksimainen MM, Venkannagari H, Massari S, Ashok Y, Obaji E, Nkizinkinko Y, Lüscher B, Tabarrini O, Lehtiö L..  (2018)  4-(Phenoxy) and 4-(benzyloxy)benzamides as potent and selective inhibitors of mono-ADP-ribosyltransferase PARP10/ARTD10.,  156  [PMID:30006177] [10.1016/j.ejmech.2018.06.047]

Source

Source(1):

• Scientific Literature