(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)(4-(3-(dimethylamino)propoxy)phenyl)methanone

ID: ALA4791782

PubChem CID: 162672250

Max Phase: Preclinical

Molecular Formula: C26H28N2O2

Molecular Weight: 400.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)CCCOc1ccc(C(=O)N2c3ccccc3CCc3ccccc32)cc1

Standard InChI:  InChI=1S/C26H28N2O2/c1-27(2)18-7-19-30-23-16-14-22(15-17-23)26(29)28-24-10-5-3-8-20(24)12-13-21-9-4-6-11-25(21)28/h3-6,8-11,14-17H,7,12-13,18-19H2,1-2H3

Standard InChI Key:  NCEJIQKGPVAIRP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    5.7643   -4.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7632   -4.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -5.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1809   -4.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1781   -4.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4694   -3.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8892   -5.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5963   -4.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3046   -5.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0117   -4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7201   -5.3699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0565   -3.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3489   -4.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0563   -2.9222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7213   -6.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4271   -4.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6450   -1.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4611   -1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9745   -1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7915   -2.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3927   -3.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771   -2.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3569   -2.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7543   -1.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3245   -2.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3599   -1.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632   -2.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9521   -2.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -3.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  1  0
 11 16  1  0
 14 25  1  0
 14 20  1  0
 26 17  1  0
 17 18  1  0
 19 18  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4791782

   ---

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: 400.52

Molecular Weight (Monoisotopic): 400.2151

AlogP: 5.09

#Rotatable Bonds: 6

Polar Surface Area: 32.78

Molecular Species: BASE

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.26

CX LogP: 5.07

CX LogD: 3.22

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.54

Np Likeness Score: -0.80

References

1. Cardoso FC,Marliac MA,Geoffroy C,Schmit M,Bispat A,Lewis RJ,Tuck KL,Duggan PJ.  (2020)  The neuronal calcium ion channel activity of constrained analogues of MONIRO-1.,  28  (18): [PMID:32828422] [10.1016/j.bmc.2020.115655]

Source

Source(1):

• Scientific Literature