(1S,2S,4R)-bicyclo[2.2.1]heptan-2-amine

ID: ALA3736187

Cas Number: 84235-33-6

PubChem CID: 9989233

Max Phase: Preclinical

Molecular Formula: C7H13N

Molecular Weight: 111.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N[C@H]1C[C@@H]2CC[C@H]1C2

Standard InChI:  InChI=1S/C7H13N/c8-7-4-5-1-2-6(7)3-5/h5-7H,1-4,8H2/t5-,6+,7+/m1/s1

Standard InChI Key:  JEPPYVOSGKWVSJ-VQVTYTSYSA-N

Molfile:  

     RDKit          2D

 10 11  0  0  0  0  0  0  0  0999 V2000
   -4.1884    0.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1884   -0.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9011   -1.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6137   -0.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6137    0.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9011    1.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4632    0.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9011    2.6863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847    1.5421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9011   -2.2692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  3  7  1  0
  6  8  1  1
  5  9  1  1
  3 10  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA3736187

   (1S,2S,4R)-Bicyclo[2.2.1]heptan-2-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: 111.19

Molecular Weight (Monoisotopic): 111.1048

AlogP: 1.13

#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: 10.48

CX LogP: 0.92

CX LogD: -1.84

Aromatic Rings: ┄

Heavy Atoms: 8

QED Weighted: 0.50

Np Likeness Score: 0.66

References

1. Zhao X, Zhang Z, Cui W, Chen S, Zhou Y, Dong J, Jie Y, Wan J, Xu Y, Hu W.  (2015)  Identification of camphor derivatives as novel M2 ion channel inhibitors of influenza A virus,  6  (4): [10.1039/C4MD00515E]

Source

Source(1):

• Scientific Literature