ID: ALA2334248

Max Phase: Preclinical

Molecular Formula: C28H27ClN2O3

Molecular Weight: 474.99

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)CCCCCCOc1ccccc1-c1cc(-c2ccc(Cl)cc2)n(-c2ccccc2)n1

Standard InChI:  InChI=1S/C28H27ClN2O3/c29-22-17-15-21(16-18-22)26-20-25(30-31(26)23-10-4-3-5-11-23)24-12-7-8-13-27(24)34-19-9-2-1-6-14-28(32)33/h3-5,7-8,10-13,15-18,20H,1-2,6,9,14,19H2,(H,32,33)

Standard InChI Key:  BMLASHCMXPKXRC-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: 474.99

Molecular Weight (Monoisotopic): 474.1710

AlogP: 7.27

#Rotatable Bonds: 11

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: 4.44

CX Basic pKa: 1.24

CX LogP: 7.44

CX LogD: 4.59

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.23

Np Likeness Score: -0.85

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]

Source

Source(1):

• Scientific Literature