(R)-N-(methyl-11C)-N-(1-phenylpropan-2-yl)prop-2-yn-1-amine

ID: ALA5194110

PubChem CID: 12384117

Max Phase: Preclinical

Molecular Formula: C13H17N

Molecular Weight: 187.29

Names and Identifiers

Canonical SMILES:  C#CCN([11CH3])[C@H](C)Cc1ccccc1

Standard InChI:  InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1/i3-1

Standard InChI Key:  MEZLKOACVSPNER-BOGPEQETSA-N

Molfile:  

 
     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -2.8571   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425    0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571   -0.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    0.4121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  6
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  3  0
M  ISO  1  11  11
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: 187.29

Molecular Weight (Monoisotopic): 187.1361

AlogP: 2.18

#Rotatable Bonds: 4

Polar Surface Area: 3.24

Molecular Species: BASE

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.67

CX LogP: 2.85

CX LogD: 1.55

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.65

Np Likeness Score: -0.95

References

1. Chen Z, Haider A, Chen J, Xiao Z, Gobbi L, Honer M, Grether U, Arnold SE, Josephson L, Liang SH..  (2021)  The Repertoire of Small-Molecule PET Probes for Neuroinflammation Imaging: Challenges and Opportunities beyond TSPO.,  64  (24.0): [PMID:34905377] [10.1021/acs.jmedchem.1c01571]

Source

Source(1):

• Scientific Literature