(S)-1-[18F]fluoro-N,4-dimethyl-N-(prop-2-ynyl)pentan-2-amine

ID: ALA2332206

PubChem CID: 71508639

Max Phase: Preclinical

Molecular Formula: C10H18FN

Molecular Weight: 171.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C#CCN(C)[C@H](C[18F])CC(C)C

Standard InChI:  InChI=1S/C10H18FN/c1-5-6-12(4)10(8-11)7-9(2)3/h1,9-10H,6-8H2,2-4H3/t10-/m0/s1/i11-1

Standard InChI Key:  DJVLAACQKVGQRM-RXAONAPTSA-N

Molfile:  

     RDKit          2D

 12 11  0  0  0  0  0  0  0  0999 V2000
    7.2935   -8.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1107   -8.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5193   -8.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3365   -8.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451   -8.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5193   -7.5142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1107   -6.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5193   -6.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9279   -5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451   -9.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3365   -7.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8849   -8.9317    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  1  0
  7  8  1  0
  8  9  3  0
  6  7  1  0
  4 10  1  0
  6 11  1  0
  1 12  1  0
M  ISO  1  12  18
M  END

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

Calculated Properties

Molecular Weight: 171.26

Molecular Weight (Monoisotopic): 171.1423

AlogP: 1.94

#Rotatable Bonds: 5

Polar Surface Area: 3.24

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.50

CX LogP: 2.29

CX LogD: 1.93

Aromatic Rings: ┄

Heavy Atoms: 12

QED Weighted: 0.57

Np Likeness Score: -0.97

References

1. Nag S, Kettschau G, Heinrich T, Varrone A, Lehmann L, Gulyas B, Thiele A, Keller É, Halldin C..  (2013)  Synthesis and biological evaluation of novel propargyl amines as potential fluorine-18 labeled radioligands for detection of MAO-B activity.,  21  (1): [PMID:23211968] [10.1016/j.bmc.2012.10.050]

Source

Source(1):

• Scientific Literature