1-tritylpyrrolidine

ID: ALA2086865

PubChem CID: 15372343

Max Phase: Preclinical

Molecular Formula: C23H23N

Molecular Weight: 313.44

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 1-Tritylpyrrolidine | 1-Tritylpyrrolidine|N-tritylpyrrolidine|1-(triphenylmethyl)pyrrolidine|SCHEMBL2392136|CHEMBL2086865|DVFDHIZVAQOEMX-UHFFFAOYSA-N|PMID26815044-Compound-125

Canonical SMILES:  c1ccc(C(c2ccccc2)(c2ccccc2)N2CCCC2)cc1

Standard InChI:  InChI=1S/C23H23N/c1-4-12-20(13-5-1)23(24-18-10-11-19-24,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-17H,10-11,18-19H2

Standard InChI Key:  DVFDHIZVAQOEMX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   12.3125   -1.1542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1375   -1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9625   -1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1375   -0.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1375   -1.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8543    0.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8546    0.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1396    1.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4228    0.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4260    0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3731   -1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1974   -1.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6107   -1.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1938   -0.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3709   -0.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4207   -2.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4204   -3.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1354   -3.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8522   -3.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8490   -2.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8276   -0.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0430   -0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0430   -1.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8276   -1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
  1  2  1  0
 12 13  2  0
  6  7  1  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
  1 21  1  0
 10  4  1  0
  2  3  1  0
  3 11  2  0
  4  6  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24  1  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2086865

   1-Tritylpyrrolidine

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: 313.44

Molecular Weight (Monoisotopic): 313.1830

AlogP: 5.07

#Rotatable Bonds: 4

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: 9.85

CX LogP: 5.75

CX LogD: 3.34

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.61

Np Likeness Score: -0.41

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