2-methyl-N-(naphthalen-2-yldiphenylmethyl)propan-1-amine

ID: ALA2086860

PubChem CID: 70686912

Max Phase: Preclinical

Molecular Formula: C27H27N

Molecular Weight: 365.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CNC(c1ccccc1)(c1ccccc1)c1ccc2ccccc2c1

Standard InChI:  InChI=1S/C27H27N/c1-21(2)20-28-27(24-13-5-3-6-14-24,25-15-7-4-8-16-25)26-18-17-22-11-9-10-12-23(22)19-26/h3-19,21,28H,20H2,1-2H3

Standard InChI Key:  BPLGHMSDVOTOHI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   23.7292   -9.3833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5542   -9.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3792   -9.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5542   -8.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5542  -10.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7898  -10.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6140  -10.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0274   -9.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6104   -8.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7876   -8.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8374  -10.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8370  -11.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2657  -10.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2710   -8.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2713   -7.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5563   -6.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8395   -7.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8426   -8.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2689  -11.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5518  -11.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5550  -12.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2745  -13.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9923  -12.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9855  -11.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1417   -8.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4250   -9.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7129   -8.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4203  -10.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  5  1  0
  6  7  1  0
  4 14  2  0
  2  4  1  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
 26 27  1  0
 19 13  2  0
 26 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2086860

   2-methyl-N-[naphthalen-2-yl(diphenyl)methyl]propan-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: 365.52

Molecular Weight (Monoisotopic): 365.2143

AlogP: 6.38

#Rotatable Bonds: 6

Polar Surface Area: 12.03

Molecular Species: BASE

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.68

CX LogP: 7.20

CX LogD: 5.90

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.39

Np Likeness Score: -0.26

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