4-[(Adamantan-2-yl)methyl]-N-methylpiperidine

ID: ALA4070224

PubChem CID: 137639398

Max Phase: Preclinical

Molecular Formula: C17H29N

Molecular Weight: 247.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCC(CC2C3CC4CC(C3)CC2C4)CC1

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

Standard InChI Key:  DXNMCCSDYMBRPC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 21  0  0  0  0  0  0  0  0999 V2000
    7.0282   -8.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2293   -9.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718   -9.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0353   -9.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5843   -9.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7892  -10.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3335   -9.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0326   -8.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5901   -8.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8673   -8.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3394   -8.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7645   -8.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8069   -9.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5390   -9.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2325   -9.1730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1891   -8.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4522   -7.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9684   -9.5491    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
 12 13  1  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4070224

   ---

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: 9.26

CX LogP: 3.59

CX LogD: 1.74

Aromatic Rings: ┄

Heavy Atoms: 18

QED Weighted: 0.72

Np Likeness Score: -0.11

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