10-(6-fluoropyridin-3-yl)-6-methylspiro[benzo[c]pyrido[3,2-e]azepine-7,1'-cyclopropan]-5(6H)-one

ID: ALA4451213

PubChem CID: 142469580

Max Phase: Preclinical

Molecular Formula: C21H16FN3O

Molecular Weight: 345.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1C(=O)c2ncccc2-c2cc(-c3ccc(F)nc3)ccc2C12CC2

Standard InChI:  InChI=1S/C21H16FN3O/c1-25-20(26)19-15(3-2-10-23-19)16-11-13(14-5-7-18(22)24-12-14)4-6-17(16)21(25)8-9-21/h2-7,10-12H,8-9H2,1H3

Standard InChI Key:  PCKLKLKHDKJMKN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 26 30  0  0  0  0  0  0  0  0999 V2000
   23.8430   -2.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5529   -2.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5518   -2.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4961   -3.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4950   -4.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2030   -4.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2012   -2.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9091   -4.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9098   -3.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3611   -3.0289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7184   -3.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7888   -4.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0812   -4.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3736   -4.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3725   -5.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0849   -5.8233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7895   -5.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8691   -2.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5356   -3.7707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6650   -5.8233    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.3631   -4.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5577   -4.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3213   -5.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8891   -6.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6965   -5.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9293   -5.1137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  1  3  1  0
  4  5  2  0
  5  6  1  0
  6  8  2  0
  9  7  2  0
  7  4  1  0
  8  9  1  0
  9  2  1  0
  8 22  1  0
  2 10  1  0
 10 11  1  0
 21 11  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  5 12  1  0
 10 18  1  0
 11 19  2  0
 15 20  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4451213

   ---

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: 345.38

Molecular Weight (Monoisotopic): 345.1277

AlogP: 4.02

#Rotatable Bonds: 1

Polar Surface Area: 46.09

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.83

CX LogP: 3.19

CX LogD: 3.19

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.63

Np Likeness Score: -0.20

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