ID: ALA102336

Max Phase: Preclinical

Molecular Formula: C17H12O3

Molecular Weight: 264.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1cc(-c2ccc3ccccc3c2)ccc1O

Standard InChI:  InChI=1S/C17H12O3/c18-16-8-7-14(10-15(16)17(19)20)13-6-5-11-3-1-2-4-12(11)9-13/h1-10,18H,(H,19,20)

Standard InChI Key:  SZOHGQLRLIZQHC-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: 264.28

Molecular Weight (Monoisotopic): 264.0786

AlogP: 3.91

#Rotatable Bonds: 2

Polar Surface Area: 57.53

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.70

CX Basic pKa:

CX LogP: 4.61

CX LogD: 1.11

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.74

Np Likeness Score: 0.02

References

1. Smyth MS, Stefanova I, Horak ID, Burke TR..  (1993)  Hydroxylated 2-(5'-salicyl)naphthalenes as protein-tyrosine kinase inhibitors.,  36  (20): [PMID:8411019] [10.1021/jm00072a023]

2. Yang Y,Borel T,de Azambuja F,Johnson D,Sorrentino JP,Udokwu C,Davis I,Liu A,Altman RA.  (2021)  Diflunisal Derivatives as Modulators of ACMS Decarboxylase Targeting the Tryptophan-Kynurenine Pathway.,  64  (1.0): [PMID:33369426] [10.1021/acs.jmedchem.0c01762]

Source

Source(1):

• Scientific Literature