3-fluoro-1-adamantanamine

ID: ALA1170180

Cas Number: 63812-12-4

PubChem CID: 429020

Max Phase: Preclinical

Molecular Formula: C10H16FN

Molecular Weight: 169.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC12CC3CC(C1)CC(F)(C3)C2

Standard InChI:  InChI=1S/C10H16FN/c11-9-2-7-1-8(3-9)5-10(12,4-7)6-9/h7-8H,1-6,12H2

Standard InChI Key:  USUQQGKBGPIRRT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 12 14  0  0  0  0  0  0  0  0999 V2000
   -5.1546   -2.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5084   -1.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3481   -1.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7960   -1.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5896   -2.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0423   -1.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3509   -1.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7901   -0.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5171   -0.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365   -0.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2117   -1.4803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2211   -2.7191    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  7  8  1  0
  3  7  1  0
  2  9  1  0
  6 10  1  0
 10  8  1  0
  8  9  1  0
  6 11  1  0
  1  2  1  0
  3 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1170180

   3-Fluoroadamantan-1-amine

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: 169.24

Molecular Weight (Monoisotopic): 169.1267

AlogP: 2.01

#Rotatable Bonds: ┄

Polar Surface Area: 26.02

Molecular Species: BASE

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.63

CX LogP: 0.97

CX LogD: -1.85

Aromatic Rings: ┄

Heavy Atoms: 12

QED Weighted: 0.59

Np Likeness Score: 0.39

References

1. Eleftheratos S, Spearpoint P, Ortore G, Kolocouris A, Martinelli A, Martin S, Hay A..  (2010)  Interaction of aminoadamantane derivatives with the influenza A virus M2 channel-docking using a pore blocking model.,  20  (14): [PMID:20570509] [10.1016/j.bmcl.2010.05.049]

Source

Source(1):

• Scientific Literature