ID: ALA4287262

Max Phase: Preclinical

Molecular Formula: C14H11NO4

Molecular Weight: 257.25

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C14H11NO4/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H,(H2,15,16)(H,17,18)

Standard InChI Key:  FIHJPVBFFYAION-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: 257.25

Molecular Weight (Monoisotopic): 257.0688

AlogP: 2.28

#Rotatable Bonds: 4

Polar Surface Area: 89.62

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.30

CX Basic pKa:

CX LogP: 1.98

CX LogD: -0.98

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.88

Np Likeness Score: -0.41

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