[18F]-(R)-1-(2-(1-(3-(2-fluoroethoxy)phenylsulfonyl)pyrrolidin-2-yl)ethyl)-4-methylpiperidine

ID: ALA5184185

PubChem CID: 168283760

Max Phase: Preclinical

Molecular Formula: C20H31FN2O3S

Molecular Weight: 398.54

Names and Identifiers

Canonical SMILES:  CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc(OCC[18F])c2)CC1

Standard InChI:  InChI=1S/C20H31FN2O3S/c1-17-7-12-22(13-8-17)14-9-18-4-3-11-23(18)27(24,25)20-6-2-5-19(16-20)26-15-10-21/h2,5-6,16-18H,3-4,7-15H2,1H3/t18-/m1/s1/i21-1

Standard InChI Key:  BMEPZPDORMLOOK-DPJQDDQZSA-N

Molfile:  

 
     RDKit          2D

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    1.3461    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7258    1.2438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3189    0.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9730   -0.2230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1155   -0.6353    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  ISO  1  27  18
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 398.54

Molecular Weight (Monoisotopic): 398.2039

AlogP: 3.31

#Rotatable Bonds: 8

Polar Surface Area: 49.85

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.80

CX LogP: 2.75

CX LogD: 1.34

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.67

Np Likeness Score: -1.74

References

1. Fu H, Rong J, Chen Z, Zhou J, Collier T, Liang SH..  (2022)  Positron Emission Tomography (PET) Imaging Tracers for Serotonin Receptors.,  65  (16.0): [PMID:35939391] [10.1021/acs.jmedchem.2c00633]

Source

Source(1):

• Scientific Literature