3-Azahexacyclo[7.6.0.0(1,5).0(5,12).0(6,10).0(11,15)]pentadecane Hydrochloride

ID: ALA1774320

PubChem CID: 54583355

Max Phase: Preclinical

Molecular Formula: C14H20ClN

Molecular Weight: 201.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C1CC2C3C4C5CCC4C24CNCC54C13.Cl

Standard InChI:  InChI=1S/C14H19N.ClH/c1-2-8-11-7(1)13-5-15-6-14(8,13)10-4-3-9(13)12(10)11;/h7-12,15H,1-6H2;1H

Standard InChI Key:  LEISZJLYQHHXER-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 20  0  0  0  0  0  0  0  0999 V2000
    0.0375  -16.5938    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3879  -17.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0387  -16.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4353  -16.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6508  -16.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5861  -15.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810  -16.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9611  -17.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8146  -17.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4655  -16.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8619  -16.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0775  -16.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0129  -15.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3922  -18.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0431  -17.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269  -18.4647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  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
  4  7  1  0
  3 15  1  0
 14 16  1  0
  7  8  1  0
 15 16  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: 201.31

Molecular Weight (Monoisotopic): 201.1517

AlogP: 1.89

#Rotatable Bonds: ┄

Polar Surface Area: 12.03

Molecular Species: BASE

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 11.35

CX LogP: 1.10

CX LogD: -2.06

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.63

Np Likeness Score: 0.86

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