N-butyl-N-tritylbutan-1-amine

ID: ALA2086864

PubChem CID: 70697312

Max Phase: Preclinical

Molecular Formula: C27H33N

Molecular Weight: 371.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCN(CCCC)C(c1ccccc1)(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C27H33N/c1-3-5-22-28(23-6-4-2)27(24-16-10-7-11-17-24,25-18-12-8-13-19-25)26-20-14-9-15-21-26/h7-21H,3-6,22-23H2,1-2H3

Standard InChI Key:  NKWVYURVBZCHKN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    6.0417   -0.8125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8667   -0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6917   -0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8667    0.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8667   -1.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5835    0.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5838    1.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8688    1.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1520    1.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1551    0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1023   -1.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9265   -1.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3399   -0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1001   -0.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1499   -2.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1495   -2.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8645   -3.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5814   -2.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5782   -2.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6292   -1.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6292   -0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042   -0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3917    0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667    0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042   -1.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3917   -2.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667   -2.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
  2  4  1  0
 14 15  2  0
 15  3  1  0
  7  8  2  0
  5 16  2  0
 16 17  1  0
  8  9  1  0
 17 18  2  0
  2  5  1  0
 18 19  1  0
  9 10  2  0
 19 20  2  0
 20  5  1  0
 10  4  1  0
  1 21  1  0
  2  3  1  0
  1 22  1  0
  3 11  2  0
 22 23  1  0
  4  6  2  0
 23 24  1  0
 11 12  1  0
 24 25  1  0
  1  2  1  0
 21 26  1  0
 12 13  2  0
 26 27  1  0
  6  7  1  0
 27 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2086864

   N-butyl-N-tritylbutan-1-amine

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: 371.57

Molecular Weight (Monoisotopic): 371.2613

AlogP: 6.88

#Rotatable Bonds: 10

Polar Surface Area: 3.24

Molecular Species: BASE

HBA: 1

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.13

CX LogP: 7.99

CX LogD: 5.33

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.35

Np Likeness Score: -0.32

References

1. Singh M, Schott JT, Leon MA, Granata RT, Dhah HK, Welles JA, Boyce MA, Oseni-Olalemi HS, Mordaunt CE, Vargas AJ, Patel NV, Maitra S..  (2012)  Design, synthesis and identification of a new class of triarylmethyl amine compounds as inhibitors of apolipoprotein E production.,  22  (19): [PMID:22959206] [10.1016/j.bmcl.2012.08.009]

Source

Source(1):

• Scientific Literature