ID: ALA4287655

Max Phase: Preclinical

Molecular Formula: C14H11NO3

Molecular Weight: 241.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)c1ccc(Oc2ccc(C=O)cc2)cc1

Standard InChI:  InChI=1S/C14H11NO3/c15-14(17)11-3-7-13(8-4-11)18-12-5-1-10(9-16)2-6-12/h1-9H,(H2,15,17)

Standard InChI Key:  FWLHRSUMHBQBMO-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: 241.25

Molecular Weight (Monoisotopic): 241.0739

AlogP: 2.39

#Rotatable Bonds: 4

Polar Surface Area: 69.39

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.04

CX LogD: 2.04

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.84

Np Likeness Score: -0.39

References

1. 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