5-benzyl-2-(cyclohexylmethyl)-2,3,4,5-tetrahydro-1H-benzo[c]azepine

ID: ALA4760592

PubChem CID: 68570864

Max Phase: Preclinical

Molecular Formula: C24H31N

Molecular Weight: 333.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(CC2CCN(CC3CCCCC3)Cc3ccccc32)cc1

Standard InChI:  InChI=1S/C24H31N/c1-3-9-20(10-4-1)17-22-15-16-25(18-21-11-5-2-6-12-21)19-23-13-7-8-14-24(22)23/h1,3-4,7-10,13-14,21-22H,2,5-6,11-12,15-19H2

Standard InChI Key:  IMCLEAOQRNFDSI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   12.7124   -9.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4573   -8.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1990   -9.1140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5195   -9.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3774   -9.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8550  -10.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0300  -10.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6139  -11.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0217  -11.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8499  -11.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2622  -11.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8485   -8.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7320   -7.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3831   -7.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2691   -6.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5046   -6.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8531   -6.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9663   -7.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7131  -10.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1576   -9.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4132   -8.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8584   -8.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0511   -8.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8015   -9.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3580   -9.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  3  5  1  0
  4  7  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  3 12  1  0
 12 13  1  0
 13 14  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  4 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4760592

   5-Benzyl-2-(cyclohexylmethyl)-1,3,4,5-tetrahydro-2-benzazepine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 333.52

Molecular Weight (Monoisotopic): 333.2456

AlogP: 5.80

#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: 10.42

CX LogP: 6.38

CX LogD: 3.48

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.68

Np Likeness Score: -0.36

References

1. Ye N,Qin W,Tian S,Xu Q,Wold EA,Zhou J,Zhen XC.  (2020)  Small Molecules Selectively Targeting Sigma-1 Receptor for the Treatment of Neurological Diseases.,  63  (24.0): [PMID:33111525] [10.1021/acs.jmedchem.0c01192]

Source

Source(1):

• Scientific Literature