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

ID: ALA4476013

PubChem CID: 146523789

Max Phase: Preclinical

Molecular Formula: C21H16FN3O

Molecular Weight: 345.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1C(=O)c2ncccc2-c2cc(-c3ccc(F)cn3)ccc2C12CC2

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

Standard InChI Key:  IZIKBZZLXHLKOX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   33.1416   -2.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1406   -1.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0849   -3.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0837   -4.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.4986   -3.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.3071   -3.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.9624   -4.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9613   -5.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.4579   -2.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1243   -3.6221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2538   -5.6747    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.9518   -4.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1465   -4.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9100   -5.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4778   -5.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2853   -5.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5180   -4.9651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4476013

   ---

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: 2.12

CX LogP: 3.19

CX LogD: 3.19

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.67

Np Likeness Score: -0.43

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