3-Azahexacyclo[7.6.0.0(1,5).0(5,12).0(6,10).0(11,15)]pentadeca-7,13-diene Hydrochloride

ID: ALA1774319

PubChem CID: 54583353

Max Phase: Preclinical

Molecular Formula: C14H16ClN

Molecular Weight: 197.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C1=CC2C3C4C5C=CC4C24CNCC54C13.Cl

Standard InChI:  InChI=1S/C14H15N.ClH/c1-2-8-11-7(1)13-5-15-6-14(8,13)10-4-3-9(13)12(10)11;/h1-4,7-12,15H,5-6H2;1H

Standard InChI Key:  XEKFRFLDGMOFPB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 20  0  0  0  0  0  0  0  0999 V2000
   18.3187  -11.9063    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.5945  -12.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9436  -12.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5471  -11.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3315  -12.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3962  -10.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3013  -12.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0212  -12.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1678  -12.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5170  -12.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1204  -11.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9049  -12.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9695  -10.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5902  -13.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9394  -13.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5555  -14.0036    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  2  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  2  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: 197.28

Molecular Weight (Monoisotopic): 197.1204

AlogP: 1.44

#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: 11.45

CX LogP: 0.38

CX LogD: -2.80

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.58

Np Likeness Score: 0.89

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