2-(4-Piperidinyl)adamantan-2-ol

ID: ALA4059787

PubChem CID: 137636328

Max Phase: Preclinical

Molecular Formula: C15H25NO

Molecular Weight: 235.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OC1(C2CCNCC2)C2CC3CC(C2)CC1C3

Standard InChI:  InChI=1S/C15H25NO/c17-15(12-1-3-16-4-2-12)13-6-10-5-11(8-13)9-14(15)7-10/h10-14,16-17H,1-9H2

Standard InChI Key:  MZHHATBECUAGMK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 20  0  0  0  0  0  0  0  0999 V2000
    6.7010   -8.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8958  -10.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397   -9.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7035   -9.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2538   -9.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4592  -10.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0047   -9.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7008   -9.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2596   -8.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5351   -8.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0105   -8.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4388   -8.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273   -8.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -7.3230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3389   -6.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6443   -7.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0032   -7.8564    0.0000 O   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
 11 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4059787

   ---

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: 235.37

Molecular Weight (Monoisotopic): 235.1936

AlogP: 2.17

#Rotatable Bonds: 1

Polar Surface Area: 32.26

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.05

CX LogP: 1.69

CX LogD: -0.86

Aromatic Rings: ┄

Heavy Atoms: 17

QED Weighted: 0.73

Np Likeness Score: 0.95

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