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

ID: ALA1774315

PubChem CID: 54580349

Max Phase: Preclinical

Molecular Formula: C16H26ClN

Molecular Weight: 231.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)C12C3CCC4C3C3C(CCC31)C42.Cl

Standard InChI:  InChI=1S/C16H25N.ClH/c1-3-17(4-2)16-11-7-5-9-13(11)14-10(15(9)16)6-8-12(14)16;/h9-15H,3-8H2,1-2H3;1H

Standard InChI Key:  FZBXTZAEWOEYCG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 21  0  0  0  0  0  0  0  0999 V2000
   18.0375   -6.7813    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.6345   -7.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9836   -7.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5872   -6.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3716   -7.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4363   -5.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3414   -7.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0613   -7.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2077   -7.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5569   -7.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1604   -6.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9448   -7.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0094   -5.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6302   -8.5609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8888   -8.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3672   -8.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8846   -9.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3629   -9.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  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
  4  7  1  0
 14 15  1  0
  7  8  1  0
 14 16  1  0
  8  5  1  0
 15 17  1  0
 16 18  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: 231.38

Molecular Weight (Monoisotopic): 231.1987

AlogP: 3.01

#Rotatable Bonds: 3

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: 11.61

CX LogP: 2.56

CX LogD: -0.86

Aromatic Rings: ┄

Heavy Atoms: 17

QED Weighted: 0.72

Np Likeness Score: 0.91

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