9-(5-fluoropyridin-2-yl)-2-(methoxymethyl)-5-methyl-5,6-dihydrobenzo[c]pyrazolo[4,3-e]azepin-4(2H)-one

ID: ALA4568483

PubChem CID: 146576905

Max Phase: Preclinical

Molecular Formula: C19H17FN4O2

Molecular Weight: 352.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCn1cc2c(n1)C(=O)N(C)Cc1ccc(-c3ccc(F)cn3)cc1-2

Standard InChI:  InChI=1S/C19H17FN4O2/c1-23-9-13-4-3-12(17-6-5-14(20)8-21-17)7-15(13)16-10-24(11-26-2)22-18(16)19(23)25/h3-8,10H,9,11H2,1-2H3

Standard InChI Key:  JTMJCOYOVJRRNF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   15.5373  -10.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4781  -10.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4770  -11.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1850  -11.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1832  -10.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8911  -11.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8918  -10.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3432  -10.3011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7004  -11.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7708  -11.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632  -11.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3556  -11.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3545  -12.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0669  -13.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7715  -12.6858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8511   -9.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5176  -11.0429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6470  -13.0955    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3468  -11.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5398  -11.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4702  -12.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2343  -13.1262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7759  -12.4988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4208  -13.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2030  -14.1581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3895  -14.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  6  2  0
  7  5  2  0
  5  2  1  0
  6  7  1  0
  7  1  1  0
  6 20  1  0
  1  8  1  0
  8  9  1  0
 19  9  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
  3 10  1  0
  8 16  1  0
  9 17  2  0
 13 18  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 19  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4568483

   ---

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: 352.37

Molecular Weight (Monoisotopic): 352.1336

AlogP: 2.94

#Rotatable Bonds: 3

Polar Surface Area: 60.25

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.82

CX LogP: 2.50

CX LogD: 2.50

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.73

Np Likeness Score: -0.92

References

1. Kargbo RB..  (2019)  Allosteric mGluR₃ Modulators for the Treatment of Psychiatric Disorders.,  10  (2): [PMID:30783491] [10.1021/acsmedchemlett.8b00619]

Source

Source(1):

• Scientific Literature