(Pentacyclo[6.4.0.0(2,10).0(3,7).0(4,9)]dodec-8-yl)amine Hydrochloride

ID: ALA1774314

PubChem CID: 54585262

Max Phase: Preclinical

Molecular Formula: C12H18ClN

Molecular Weight: 175.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.NC12C3CCC4C3C3C(CCC31)C42

Standard InChI:  InChI=1S/C12H17N.ClH/c13-12-7-3-1-5-9(7)10-6(11(5)12)2-4-8(10)12;/h5-11H,1-4,13H2;1H

Standard InChI Key:  LRYOLQXCVJYLTL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 17  0  0  0  0  0  0  0  0999 V2000
   12.4125   -7.6250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9147   -8.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2811   -8.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9142   -7.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6881   -8.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7560   -6.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7058   -8.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4118   -8.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4176   -8.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7839   -8.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4172   -7.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1910   -8.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2588   -6.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9101   -9.5614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  7  1  0
  7  8  1  0
  8  5  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 11  1  0
 11  3  1  0
  2 12  1  0
 13  6  1  0
  6  4  1  0
  2 14  1  0
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: 175.28

Molecular Weight (Monoisotopic): 175.1361

AlogP: 1.63

#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: 10.86

CX LogP: 1.03

CX LogD: -1.86

Aromatic Rings: ┄

Heavy Atoms: 13

QED Weighted: 0.59

Np Likeness Score: 1.80

References

1. Duque MD, Ma C, Torres E, Wang J, Naesens L, Juárez-Jiménez J, Camps P, Luque FJ, DeGrado WF, Lamb RA, Pinto LH, Vázquez S..  (2011)  Exploring the size limit of templates for inhibitors of the M2 ion channel of influenza A virus.,  54  (8): [PMID:21466220] [10.1021/jm101334y]

Source

Source(1):

• Scientific Literature