4-Tricyclo[4.3.1.0]decanamime

ID: ALA1275770

Cas Number: 1149588-60-2

PubChem CID: 5149360

Max Phase: Preclinical

Molecular Formula: C10H17N

Molecular Weight: 151.25

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 4-Tricyclo[4.3.1.0]Decanamime | Tricyclo[4.3.1.0,3,8]decan-4-amine|1149588-60-2|CHEMBL1275770|SCHEMBL12904740|4-Tricyclo[4.3.1.0]Decanamime|tricyclo[4.3.1.0^{3,8}]decan-4-amine|EN300-349309

Canonical SMILES:  NC1CC2CC3CC(C2)C1C3

Standard InChI:  InChI=1S/C10H17N/c11-10-5-7-1-6-2-8(3-7)9(10)4-6/h6-10H,1-5,11H2

Standard InChI Key:  QHBXVCQWOXVNJK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 11 13  0  0  0  0  0  0  0  0999 V2000
    3.6852   -2.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3970   -3.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9732   -3.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580   -3.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9732   -2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3970   -2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580   -2.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9573   -4.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6214   -4.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7982   -3.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1834   -3.1289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5  1  1  0
  6  1  1  0
  7  1  1  0
  8  4  1  0
  9  4  1  0
  9  3  1  0
  8  2  1  0
 10  3  1  0
  2 11  1  0
 10  6  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1275770

   Tricyclo[4.3.1.0,3,8]decan-4-amine

2. Alternative Forms:

   

   ALA1275770

   4-Tricyclo[4.3.1.0(3,8)]decanamime 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: 151.25

Molecular Weight (Monoisotopic): 151.1361

AlogP: 1.77

#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: 10.48

CX LogP: 1.47

CX LogD: -1.28

Aromatic Rings: ┄

Heavy Atoms: 11

QED Weighted: 0.56

Np Likeness Score: 0.64

References

1. Zoidis G, Kolocouris N, Kelly JM, Prathalingam SR, Naesens L, De Clercq E..  (2010)  Design and synthesis of bioactive adamantanaminoalcohols and adamantanamines.,  45  (11): [PMID:20805012] [10.1016/j.ejmech.2010.08.009]

Source

Source(1):

• Scientific Literature