4-[(Adamantan-2-ylidene)methyl]piperidine

ID: ALA4073320

PubChem CID: 137640717

Max Phase: Preclinical

Molecular Formula: C16H25N

Molecular Weight: 231.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C(=C1C2CC3CC(C2)CC1C3)C1CCNCC1

Standard InChI:  InChI=1S/C16H25N/c1-3-17-4-2-11(1)10-16-14-6-12-5-13(8-14)9-15(16)7-12/h10-15,17H,1-9H2/b16-10-

Standard InChI Key:  NEHITFGLBHIPJC-YBEGLDIGSA-N

Molfile:  

     RDKit          2D

 17 20  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
  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  2  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
M  END

Alternative Forms

1. Parent:

   

   ALA4073320

   ---

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: 231.38

Molecular Weight (Monoisotopic): 231.1987

AlogP: 3.37

#Rotatable Bonds: 1

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: 10.38

CX LogP: 2.81

CX LogD: 0.01

Aromatic Rings: ┄

Heavy Atoms: 17

QED Weighted: 0.68

Np Likeness Score: 0.45

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