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

ID: ALA1774316

PubChem CID: 54583351

Max Phase: Preclinical

Molecular Formula: C14H21ClN2

Molecular Weight: 216.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=N)NC12C3CCC4C3C3C(CCC31)C42.Cl

Standard InChI:  InChI=1S/C14H20N2.ClH/c1-6(15)16-14-9-4-2-7-11(9)12-8(13(7)14)3-5-10(12)14;/h7-13H,2-5H2,1H3,(H2,15,16);1H

Standard InChI Key:  GEONWMRWLFPZME-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 20  0  0  0  0  0  0  0  0999 V2000
   -0.4938  -12.1563    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0937  -12.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273  -12.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941  -11.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3202  -12.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2524  -11.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3024  -12.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5965  -12.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5911  -12.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2247  -12.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5914  -11.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8175  -12.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7497  -11.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0983  -13.8284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249  -14.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3295  -15.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5470  -13.8362    0.0000 N   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
 15 16  1  0
  8  5  1  0
 15 17  2  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: 216.33

Molecular Weight (Monoisotopic): 216.1626

AlogP: 2.25

#Rotatable Bonds: 1

Polar Surface Area: 35.88

Molecular Species: BASE

HBA: 1

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 11.95

CX LogP: 0.97

CX LogD: -1.44

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.51

Np Likeness Score: 1.29

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