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

ID: ALA4761316

PubChem CID: 162660601

Max Phase: Preclinical

Molecular Formula: C17H17N3O2

Molecular Weight: 295.34

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C17H17N3O2/c1-19(2)16(21)11-20-14-9-5-3-7-12(14)17(22)18-13-8-4-6-10-15(13)20/h3-10H,11H2,1-2H3,(H,18,22)

Standard InChI Key:  WMARARJKMBUYTI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.2079  -15.5668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6150  -17.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8256  -17.3855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9613  -15.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1498  -16.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411  -16.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5444  -16.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3512  -15.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5603  -15.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3168  -16.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576  -15.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422  -15.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859  -15.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9484  -16.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5649  -17.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9730  -18.1300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1826  -14.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8852  -14.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8599  -13.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6128  -14.6974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5625  -13.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1322  -13.0897    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
M  END

Alternative Forms

1. Parent:

   

   ALA4761316

   ---

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: 295.34

Molecular Weight (Monoisotopic): 295.1321

AlogP: 2.48

#Rotatable Bonds: 2

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: 1.87

CX LogD: 1.87

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.93

Np Likeness Score: -0.97

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