(S)-1-((1R,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl)ethanamine hydrochloride

ID: ALA3734805

PubChem CID: 145949131

Max Phase: Preclinical

Molecular Formula: C12H24ClN

Molecular Weight: 181.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H]1[C@H]([C@H](C)N)C[C@@H]2C[C@H]1C2(C)C.Cl

Standard InChI:  InChI=1S/C12H23N.ClH/c1-7-10(8(2)13)5-9-6-11(7)12(9,3)4;/h7-11H,5-6,13H2,1-4H3;1H/t7-,8-,9+,10+,11+;/m0./s1

Standard InChI Key:  KLCCCHYFOIILGX-RNJIMISSSA-N

Molfile:  

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.5059    0.0465    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9000    0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7700   -1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600   -0.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700    1.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8148    2.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7187   -2.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8441   -0.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7255    0.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560   -1.1874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9200   -0.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495   -0.3070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7038    1.6606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7493    0.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074    1.7489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  3  9  1  0
  3 10  1  0
  6 11  1  0
 11 12  1  0
  2 13  1  0
  4 13  1  0
  4 14  1  6
  2 15  1  6
 11 16  1  6
  6 17  1  1
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: 181.32

Molecular Weight (Monoisotopic): 181.1830

AlogP: 2.65

#Rotatable Bonds: 1

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: 10.45

CX LogP: 2.45

CX LogD: -0.29

Aromatic Rings: ┄

Heavy Atoms: 13

QED Weighted: 0.66

Np Likeness Score: 1.51

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