1-benzyltricycle [3.3.1.13,7]decan-2-(2-dimethylaminoethyl)amine fumarate

ID: ALA2430844

PubChem CID: 73352387

Max Phase: Preclinical

Molecular Formula: C25H36N2O4

Molecular Weight: 312.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CCNC1C2CC3CC(C2)CC1(Cc1ccccc1)C3.O=C(O)/C=C/C(=O)O

Standard InChI:  InChI=1S/C21H32N2.C4H4O4/c1-23(2)9-8-22-20-19-11-17-10-18(12-19)15-21(20,14-17)13-16-6-4-3-5-7-16;5-3(6)1-2-4(7)8/h3-7,17-20,22H,8-15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

Standard InChI Key:  FBKAXVGMYIZTKA-WLHGVMLRSA-N

Molfile:  

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
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   11.0207   -8.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0244   -8.9767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7389   -7.7392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8764   -6.9131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1619   -8.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969   -8.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4869   -5.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4821   -5.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600   -4.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0516   -5.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5294   -7.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2171   -6.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9557   -7.2690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6433   -6.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0066   -8.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  1  4  1  0
  3  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  2  0
  9 10  1  0
  9 11  1  0
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 21 22  2  0
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 28 29  1  0
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 29 31  1  0
M  END

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: 312.50

Molecular Weight (Monoisotopic): 312.2565

AlogP: 3.58

#Rotatable Bonds: 6

Polar Surface Area: 15.27

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.33

CX LogP: 3.96

CX LogD: 1.17

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.86

Np Likeness Score: -0.03

References

1. Papanastasiou I, Tsotinis A, Kolocouris N, Nikas SP, Vamvakides A.  (2013)  New aminoadamantane derivatives with antiproliferative activity,  [10.1007/s00044-013-0798-7]

Source

Source(1):

• Scientific Literature