4-(Adamantan-2-yl)-1-ethylpiperidine

ID: ALA4064734

PubChem CID: 137636061

Max Phase: Preclinical

Molecular Formula: C17H29N

Molecular Weight: 247.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1CCC(C2C3CC4CC(C3)CC2C4)CC1

Standard InChI:  InChI=1S/C17H29N/c1-2-18-5-3-14(4-6-18)17-15-8-12-7-13(10-15)11-16(17)9-12/h12-17H,2-11H2,1H3

Standard InChI Key:  WURAPFQIMACEIN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 21  0  0  0  0  0  0  0  0999 V2000
    6.6850   -8.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8865  -10.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5289   -9.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6923   -9.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2414   -9.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4462  -10.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9905   -9.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6896   -9.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2471   -8.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5243   -8.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9962   -8.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4211   -8.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1080   -8.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0612   -7.3056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3215   -6.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6285   -7.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7517   -6.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4901   -7.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  7  1  0
  8  9  1  0
  4  8  1  0
  3 10  1  0
  7 11  1  0
 11  9  1  0
  9 10  1  0
 11  1  1  0
  1 12  1  0
  1 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4064734

   ---

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: 247.43

Molecular Weight (Monoisotopic): 247.2300

AlogP: 3.79

#Rotatable Bonds: 2

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: 9.27

CX LogP: 3.51

CX LogD: 1.64

Aromatic Rings: ┄

Heavy Atoms: 18

QED Weighted: 0.72

Np Likeness Score: -0.08

References

1. Barniol-Xicota M, Gazzarrini S, Torres E, Hu Y, Wang J, Naesens L, Moroni A, Vázquez S..  (2017)  Slow but Steady Wins the Race: Dissimilarities among New Dual Inhibitors of the Wild-Type and the V27A Mutant M2 Channels of Influenza A Virus.,  60  (9): [PMID:28418242] [10.1021/acs.jmedchem.6b01758]

Source

Source(1):

• Scientific Literature