N-benzyl-2-(2-(4-methoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-N-methylacetamide

ID: ALA4742003

PubChem CID: 162645936

Max Phase: Preclinical

Molecular Formula: C25H26N4O2

Molecular Weight: 414.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nn3c(C)cc(C)nc3c2CC(=O)N(C)Cc2ccccc2)cc1

Standard InChI:  InChI=1S/C25H26N4O2/c1-17-14-18(2)29-25(26-17)22(24(27-29)20-10-12-21(31-4)13-11-20)15-23(30)28(3)16-19-8-6-5-7-9-19/h5-14H,15-16H2,1-4H3

Standard InChI Key:  ZLYNGRLFEMETRY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    6.9057   -3.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6768   -6.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4455   -6.5745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0857   -7.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0173   -7.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967   -6.5398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746   -7.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5076   -4.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3367   -3.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9572   -2.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0046   -1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4742003

   ---

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: 414.51

Molecular Weight (Monoisotopic): 414.2056

AlogP: 4.22

#Rotatable Bonds: 6

Polar Surface Area: 59.73

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.43

CX LogP: 3.86

CX LogD: 3.86

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: -1.66

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