ID: ALA2031738

Max Phase: Preclinical

Molecular Formula: C22H22FNO2

Molecular Weight: 351.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc([18F])cc3)ccc2o1

Standard InChI:  InChI=1S/C22H22FNO2/c1-15-3-2-11-24(15)12-10-20-14-18-13-17(6-9-21(18)26-20)22(25)16-4-7-19(23)8-5-16/h4-9,13-15H,2-3,10-12H2,1H3/t15-/m1/s1/i23-1

Standard InChI Key:  VGSYEFOBFMUWGO-VWYWBXTJSA-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: 351.42

Molecular Weight (Monoisotopic): 351.1635

AlogP: 4.83

#Rotatable Bonds: 5

Polar Surface Area: 33.45

Molecular Species: BASE

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.96

CX LogP: 4.48

CX LogD: 2.91

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.62

Np Likeness Score: -0.76

References

1. Bao X, Lu S, Liow JS, Zoghbi SS, Jenko KJ, Clark DT, Gladding RL, Innis RB, Pike VW..  (2012)  Radiosynthesis and evaluation of an (18)F-labeled positron emission tomography (PET) radioligand for brain histamine subtype-3 receptors based on a nonimidazole 2-aminoethylbenzofuran chemotype.,  55  (5): [PMID:22313227] [10.1021/jm201690h]

Source

Source(1):

• Scientific Literature