rac-N-(naphthalen-2-yldiphenylmethyl)-1-phenylethanamine

ID: ALA2086862

PubChem CID: 70697311

Max Phase: Preclinical

Molecular Formula: C31H27N

Molecular Weight: 413.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(NC(c1ccccc1)(c1ccccc1)c1ccc2ccccc2c1)c1ccccc1

Standard InChI:  InChI=1S/C31H27N/c1-24(25-13-5-2-6-14-25)32-31(28-17-7-3-8-18-28,29-19-9-4-10-20-29)30-22-21-26-15-11-12-16-27(26)23-30/h2-24,32H,1H3

Standard InChI Key:  HHLFHURRTJLZKP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
    4.9750  -19.4458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8000  -19.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6250  -19.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8000  -18.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8000  -20.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0356  -20.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8599  -20.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2732  -19.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8563  -18.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0334  -18.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0832  -20.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0829  -21.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5115  -20.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5171  -17.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8021  -16.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0853  -17.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0885  -18.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5147  -21.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7977  -21.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8009  -22.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5203  -23.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2381  -22.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2314  -21.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2583  -19.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5444  -19.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572  -18.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8300  -19.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1165  -19.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1172  -20.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8372  -20.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5477  -20.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
  7  8  2  0
 15 16  2  0
 16 17  1  0
  8  9  1  0
 17 18  2  0
 18  4  1  0
  2  5  1  0
  9 10  2  0
 19 20  1  0
 10  3  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
  5 11  2  0
 22 23  1  0
  3  6  2  0
 23 24  2  0
 24 19  1  0
 11 12  1  0
  1 25  1  0
 12 20  2  0
 25 26  1  0
  1  2  1  0
 25 27  1  0
 19 13  2  0
 26 28  2  0
 13  5  1  0
 28 29  1  0
  6  7  1  0
 29 30  2  0
  4 14  2  0
 30 31  1  0
  2  4  1  0
 31 32  2  0
 32 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2086862

   N-[naphthalen-2-yl(diphenyl)methyl]-1-phenylethanamine

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: 413.56

Molecular Weight (Monoisotopic): 413.2143

AlogP: 7.48

#Rotatable Bonds: 6

Polar Surface Area: 12.03

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.54

CX LogP: 8.09

CX LogD: 7.72

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.28

Np Likeness Score: -0.43

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