Spiro[5.5]undecan-3-amine

ID: ALA1774312

Cas Number: 3643-22-9

PubChem CID: 15719642

Max Phase: Preclinical

Molecular Formula: C11H21N

Molecular Weight: 167.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC1CCC2(CCCCC2)CC1

Standard InChI:  InChI=1S/C11H21N/c12-10-4-8-11(9-5-10)6-2-1-3-7-11/h10H,1-9,12H2

Standard InChI Key:  BAERJJQGHJOXHR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -4.5467   -8.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2635   -8.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2682   -9.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5578   -9.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8409   -9.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8345   -8.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2510   -6.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2552   -7.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8293   -7.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8251   -6.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5383   -6.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5353   -5.7441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
  7  8  1  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  7 11  1  0
  8  1  1  0
  1  9  1  0
  9 10  1  0
 10 11  1  0
  3  4  1  0
 11 12  1  0
  4  5  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1774312

   Spiro[5.5]undecan-3-amine

2. Alternative Forms:

   

   ALA1774312

   spiro[5.5]undecan-3-amine;hydrochloride

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: 167.30

Molecular Weight (Monoisotopic): 167.1674

AlogP: 2.84

#Rotatable Bonds: ┄

Polar Surface Area: 26.02

Molecular Species: BASE

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.45

CX LogP: 2.63

CX LogD: -0.11

Aromatic Rings: ┄

Heavy Atoms: 12

QED Weighted: 0.59

Np Likeness Score: 0.87

References

1. Duque MD, Ma C, Torres E, Wang J, Naesens L, Juárez-Jiménez J, Camps P, Luque FJ, DeGrado WF, Lamb RA, Pinto LH, Vázquez S..  (2011)  Exploring the size limit of templates for inhibitors of the M2 ion channel of influenza A virus.,  54  (8): [PMID:21466220] [10.1021/jm101334y]

2. Rey-Carrizo M, Torres E, Ma C, Barniol-Xicota M, Wang J, Wu Y, Naesens L, DeGrado WF, Lamb RA, Pinto LH, Vázquez S..  (2013)  3-Azatetracyclo[5.2.1.1(5,8).0(1,5)]undecane derivatives: from wild-type inhibitors of the M2 ion channel of influenza A virus to derivatives with potent activity against the V27A mutant.,  56  (22): [PMID:24237039] [10.1021/jm401340p]

Source

Source(1):

• Scientific Literature