3-Azaoctacyclo[8.7.0.0(1,5).0(5,13).0(6,11).0(7,9).0(12,17).0(14,16)]heptadecane Hydrochloride

ID: ALA1774321

PubChem CID: 54585266

Max Phase: Preclinical

Molecular Formula: C16H20ClN

Molecular Weight: 225.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C1C2C1C1C3C4C5C6CC6C4C14CNCC54C23.Cl

Standard InChI:  InChI=1S/C16H19N.ClH/c1-5-6(1)12-9-10-13-7-2-8(7)14(10)16(12)4-17-3-15(13,16)11(5)9;/h5-14,17H,1-4H2;1H

Standard InChI Key:  FCDNHDZDOGCFDG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 24  0  0  0  0  0  0  0  0999 V2000
    7.4125  -16.4375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3336  -18.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7000  -17.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332  -17.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1071  -17.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1749  -16.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8359  -17.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098  -17.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6776  -16.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290  -19.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6954  -18.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3420  -19.5140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1249  -17.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8308  -18.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5184  -18.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8362  -18.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2026  -17.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4514  -17.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16  8  1  0
  8  9  1  0
  9  7  1  0
  7  3  1  0
  2  8  1  0
  9  6  1  0
  2  5  1  0
  2 10  1  0
  5  6  1  0
  3 11  1  0
 10 12  1  0
  6  4  1  0
 11 12  1  0
 14 13  1  0
 15 14  1  0
 13 15  1  0
  4 13  1  0
 14  5  1  0
 17 16  1  0
 18 17  1  0
 16 18  1  0
  2  3  1  0
  3  4  1  0
 17  7  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: 225.34

Molecular Weight (Monoisotopic): 225.1517

AlogP: 1.60

#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: 0.43

CX LogD: -2.73

Aromatic Rings: ┄

Heavy Atoms: 17

QED Weighted: 0.66

Np Likeness Score: 1.01

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