N-Amidyl-4-(1-adamantyl)piperidine

ID: ALA4074389

PubChem CID: 137640760

Max Phase: Preclinical

Molecular Formula: C16H27N3

Molecular Weight: 261.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C(N)N1CCC(C23CC4CC(CC(C4)C2)C3)CC1

Standard InChI:  InChI=1S/C16H27N3/c17-15(18)19-3-1-14(2-4-19)16-8-11-5-12(9-16)7-13(6-11)10-16/h11-14H,1-10H2,(H3,17,18)

Standard InChI Key:  SSQDLYPIWFQMPM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 22  0  0  0  0  0  0  0  0999 V2000
   13.9352   -8.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8940   -7.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5799   -9.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3833   -7.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7697   -9.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6904   -7.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2225   -8.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6846   -8.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5107   -8.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2179   -7.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7228   -7.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3860   -8.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1606   -8.3420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1402   -9.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9410   -7.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9471   -9.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9774   -8.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4088   -9.0095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3628   -7.5948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  9 16  1  0
  6 15  1  0
  7  1  1  0
  7 10  1  0
  9  2  1  0
  5 13  1  0
  4 15  1  0
  1  8  1  0
  3  7  1  0
  3 12  1  0
 12 14  1  0
 16  5  1  0
 15 10  1  0
 14  8  1  0
  8  9  1  0
 13 11  1  0
 12  4  1  0
  8  6  1  0
 11  2  1  0
 13 17  1  0
 17 18  1  0
 17 19  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4074389

   ---

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: 261.41

Molecular Weight (Monoisotopic): 261.2205

AlogP: 2.81

#Rotatable Bonds: 1

Polar Surface Area: 53.11

Molecular Species: BASE

HBA: 1

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 12.34

CX LogP: 2.28

CX LogD: -0.14

Aromatic Rings: ┄

Heavy Atoms: 19

QED Weighted: 0.56

Np Likeness Score: 0.27

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