N-benzyl-N-ethyl-2-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-5-yl)acetamide

ID: ALA4742171

PubChem CID: 162645369

Max Phase: Preclinical

Molecular Formula: C24H23N3O2

Molecular Weight: 385.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(Cc1ccccc1)C(=O)CN1c2ccccc2NC(=O)c2ccccc21

Standard InChI:  InChI=1S/C24H23N3O2/c1-2-26(16-18-10-4-3-5-11-18)23(28)17-27-21-14-8-6-12-19(21)24(29)25-20-13-7-9-15-22(20)27/h3-15H,2,16-17H2,1H3,(H,25,29)

Standard InChI Key:  FGGXRZQVSPMHPD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   11.7706   -5.2461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1771   -7.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3889   -7.0624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5230   -5.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7113   -6.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5015   -6.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1040   -6.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9111   -5.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1212   -5.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8806   -6.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0213   -5.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4068   -5.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6514   -5.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5141   -6.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1298   -6.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5347   -7.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7453   -4.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4470   -3.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4219   -3.1628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1737   -4.3779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1234   -2.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6951   -2.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9935   -3.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0983   -1.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8034   -1.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7787   -0.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0514   -0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3476   -0.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3758   -1.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  1  4  1  0
  5  2  1  0
  2  3  1  0
  3 10  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  2 16  2  0
  1 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4742171

   ---

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: 385.47

Molecular Weight (Monoisotopic): 385.1790

AlogP: 4.44

#Rotatable Bonds: 5

Polar Surface Area: 52.65

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.96

CX LogD: 3.96

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.71

Np Likeness Score: -1.12

References

1. Sokias R,Werry EL,Alison Cheng HW,Lloyd JH,Sohler G,Danon JJ,Montgomery AP,Du JJ,Gao Q,Hibbs DE,Ittner LM,Reekie TA,Kassiou M.  (2020)  Tricyclic heterocycles display diverse sensitivity to the A147T TSPO polymorphism.,  207  [PMID:32920427] [10.1016/j.ejmech.2020.112725]

Source

Source(1):

• Scientific Literature