ID: ALA2334255

Max Phase: Preclinical

Molecular Formula: C25H21BrN2O3

Molecular Weight: 477.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)CCCOc1ccccc1-c1cc(-c2ccccc2)n(-c2ccc(Br)cc2)n1

Standard InChI:  InChI=1S/C25H21BrN2O3/c26-19-12-14-20(15-13-19)28-23(18-7-2-1-3-8-18)17-22(27-28)21-9-4-5-10-24(21)31-16-6-11-25(29)30/h1-5,7-10,12-15,17H,6,11,16H2,(H,29,30)

Standard InChI Key:  WXZVIQMWLYGTHW-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: 477.36

Molecular Weight (Monoisotopic): 476.0736

AlogP: 6.21

#Rotatable Bonds: 8

Polar Surface Area: 64.35

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.25

CX Basic pKa: 1.24

CX LogP: 6.27

CX LogD: 3.27

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.31

Np Likeness Score: -0.96

References

1. Beniyama Y, Matsuno K, Miyachi H..  (2013)  Structure-guided design, synthesis and in vitro evaluation of a series of pyrazole-based fatty acid binding protein (FABP) 3 ligands.,  23  (6): [PMID:23395658] [10.1016/j.bmcl.2013.01.054]

2. Tan MC, Matsuoka S, Ano H, Ishida H, Hirose M, Sato F, Sugiyama S, Murata M..  (2014)  Interaction kinetics of liposome-incorporated unsaturated fatty acids with fatty acid-binding protein 3 by surface plasmon resonance.,  22  (6): [PMID:24581547] [10.1016/j.bmc.2014.02.001]

Source

Source(1):

• Scientific Literature