ID: ALA4435662

Max Phase: Preclinical

Molecular Formula: C15H16O3

Molecular Weight: 244.29

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@@H](C(=O)O)c1ccc2cc(OC)ccc2c1

Standard InChI:  InChI=1S/C15H16O3/c1-3-14(15(16)17)12-5-4-11-9-13(18-2)7-6-10(11)8-12/h4-9,14H,3H2,1-2H3,(H,16,17)/t14-/m1/s1

Standard InChI Key:  LSDAHSHHKKHOKE-CQSZACIVSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 244.29

Molecular Weight (Monoisotopic): 244.1099

AlogP: 3.43

#Rotatable Bonds: 4

Polar Surface Area: 46.53

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.26

CX Basic pKa:

CX LogP: 3.43

CX LogD: 0.44

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.90

Np Likeness Score: -0.05

References

1. Adeniji A, Uddin MJ, Zang T, Tamae D, Wangtrakuldee P, Marnett LJ, Penning TM..  (2016)  Discovery of (R)-2-(6-Methoxynaphthalen-2-yl)butanoic Acid as a Potent and Selective Aldo-keto Reductase 1C3 Inhibitor.,  59  (16): [PMID:27486833] [10.1021/acs.jmedchem.6b00160]

Source

Source(1):

• Scientific Literature