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

ID: ALA4743573

PubChem CID: 162647363

Max Phase: Preclinical

Molecular Formula: C23H21N3O2

Molecular Weight: 371.44

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H21N3O2/c1-25(15-17-9-3-2-4-10-17)22(27)16-26-20-13-7-5-11-18(20)23(28)24-19-12-6-8-14-21(19)26/h2-14H,15-16H2,1H3,(H,24,28)

Standard InChI Key:  OUEFWJNTBBMWOX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.3706   -4.7755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7772   -6.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -6.5919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1231   -5.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3115   -5.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1016   -6.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041   -5.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5112   -4.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7213   -4.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4807   -5.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6213   -5.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067   -4.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2513   -4.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141   -5.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299   -6.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1349   -7.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3455   -3.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0471   -3.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0219   -2.6920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7738   -3.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7235   -2.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952   -2.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6984   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -1.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3788   -0.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6515    0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9477   -0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760   -1.0485    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
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4743573

   ---

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: 371.44

Molecular Weight (Monoisotopic): 371.1634

AlogP: 4.05

#Rotatable Bonds: 4

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: 3.60

CX LogD: 3.60

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.75

Np Likeness Score: -1.08

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