ID: ALA1944785

Max Phase: Preclinical

Molecular Formula: C20H27FN2O2

Molecular Weight: 346.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)C(=O)[C@H]1CCCc2c1c1c(OC)cccc1n2CC[18F]

Standard InChI:  InChI=1S/C20H27FN2O2/c1-4-22(5-2)20(24)14-8-6-9-15-18(14)19-16(23(15)13-12-21)10-7-11-17(19)25-3/h7,10-11,14H,4-6,8-9,12-13H2,1-3H3/t14-/m0/s1/i21-1

Standard InChI Key:  ZVDVQPLDTTXLKI-LSKWOKDISA-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: 346.45

Molecular Weight (Monoisotopic): 346.2057

AlogP: 3.91

#Rotatable Bonds: 6

Polar Surface Area: 34.47

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.13

CX LogD: 3.13

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.79

Np Likeness Score: -0.82

References

1. Wadsworth H, Jones PA, Chau WF, Durrant C, Fouladi N, Passmore J, O'Shea D, Wynn D, Morisson-Iveson V, Ewan A, Thaning M, Mantzilas D, Gausemel I, Khan I, Black A, Avory M, Trigg W..  (2012)  [¹⁸F]GE-180: a novel fluorine-18 labelled PET tracer for imaging Translocator protein 18 kDa (TSPO).,  22  (3): [PMID:22244939] [10.1016/j.bmcl.2011.12.084]

2. Giordani A, Menziani MC, Moresco RM, Matarrese M, Paolino M, Saletti M, Giuliani G, Anzini M, Cappelli A..  (2021)  Exploring Translocator Protein (TSPO) Medicinal Chemistry: An Approach for Targeting Radionuclides and Boron Atoms to Mitochondria.,  64  (14.0): [PMID:34254805] [10.1021/acs.jmedchem.1c00379]

Source

Source(1):

• Scientific Literature