N-(naphthalen-2-yldiphenylmethyl)cyclohexanamine

ID: ALA2086859

PubChem CID: 70688983

Max Phase: Preclinical

Molecular Formula: C29H29N

Molecular Weight: 391.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(C(NC2CCCCC2)(c2ccccc2)c2ccc3ccccc3c2)cc1

Standard InChI:  InChI=1S/C29H29N/c1-4-14-25(15-5-1)29(26-16-6-2-7-17-26,30-28-18-8-3-9-19-28)27-21-20-23-12-10-11-13-24(23)22-27/h1-2,4-7,10-17,20-22,28,30H,3,8-9,18-19H2

Standard InChI Key:  SKSLYNYGTNYDQJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
   15.0411   -9.4917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8654   -9.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6897   -9.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8654   -8.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8654  -10.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0999  -10.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9234  -10.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3364   -9.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9198   -8.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0977   -8.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1492  -10.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1488  -11.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5763  -10.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5816   -8.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5819   -7.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8675   -7.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1513   -7.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1544   -8.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5795  -11.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8630  -11.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8662  -12.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5851  -13.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3022  -12.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2954  -11.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3250   -9.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3259   -8.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6139   -7.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8966   -8.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8957   -9.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6122   -9.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  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
 25 26  1  0
 12 20  2  0
  1  2  1  0
 19 13  2  0
 13  5  1  0
  6  7  1  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2086859

   N-[naphthalen-2-yl(diphenyl)methyl]cyclohexanamine

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: 391.56

Molecular Weight (Monoisotopic): 391.2300

AlogP: 7.05

#Rotatable Bonds: 5

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: 8.74

CX LogP: 7.75

CX LogD: 6.40

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.36

Np Likeness Score: -0.31

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