ID: ALA3126314

Max Phase: Preclinical

Molecular Formula: C17H12O3

Molecular Weight: 264.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1cc(-c2cccc3ccccc23)ccc1O

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

Standard InChI Key:  REHHUONKBGIXRC-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: 0.00

References

1. Petros AM, Swann SL, Song D, Swinger K, Park C, Zhang H, Wendt MD, Kunzer AR, Souers AJ, Sun C..  (2014)  Fragment-based discovery of potent inhibitors of the anti-apoptotic MCL-1 protein.,  24  (6): [PMID:24582986] [10.1016/j.bmcl.2014.02.010]

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