N-benzyl-N-methyl-2-(1-methyl-4,10-dihydrobenzo[b]pyrazolo[3,4-e][1,4]diazepin-5(1H)-yl)acetamide

ID: ALA4758934

PubChem CID: 162658829

Max Phase: Preclinical

Molecular Formula: C21H23N5O

Molecular Weight: 361.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(Cc1ccccc1)C(=O)CN1Cc2cnn(C)c2Nc2ccccc21

Standard InChI:  InChI=1S/C21H23N5O/c1-24(13-16-8-4-3-5-9-16)20(27)15-26-14-17-12-22-25(2)21(17)23-18-10-6-7-11-19(18)26/h3-12,23H,13-15H2,1-2H3

Standard InChI Key:  YAJWUHBXVCPFLO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    7.6699  -24.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3711  -26.6384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6247  -26.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3706  -25.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5840  -25.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0506  -26.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3094  -26.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0954  -26.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2180  -25.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0645  -26.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8217  -26.6698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4433  -26.0755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0702  -25.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9324  -27.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4251  -24.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8356  -23.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4205  -22.7146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6613  -23.4257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8311  -21.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5948  -22.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4160  -21.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8315  -20.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4171  -19.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5906  -19.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1802  -20.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5970  -21.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0
  1  2  1  0
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  3  4  1  0
  2 10  1  0
  4  5  2  0
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  7  8  1  0
  8  9  2  0
  9  4  1  0
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  1 16  1  0
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 17 19  2  0
 18 20  1  0
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 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4758934

   ---

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: 361.45

Molecular Weight (Monoisotopic): 361.1903

AlogP: 3.14

#Rotatable Bonds: 4

Polar Surface Area: 53.40

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.24

CX Basic pKa: 3.01

CX LogP: 2.63

CX LogD: 2.63

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.78

Np Likeness Score: -1.58

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