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

ID: ALA4530783

PubChem CID: 142469540

Max Phase: Preclinical

Molecular Formula: C22H18FN3O2

Molecular Weight: 375.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2c(n1)C(=O)N(C)C1(CC1)c1ccc(-c3ccc(F)nc3)cc1-2

Standard InChI:  InChI=1S/C22H18FN3O2/c1-26-21(27)20-15(5-8-19(25-20)28-2)16-11-13(14-4-7-18(23)24-12-14)3-6-17(16)22(26)9-10-22/h3-8,11-12H,9-10H2,1-2H3

Standard InChI Key:  SDOAZYAZKGQRRD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    6.3879   -9.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3322  -11.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3310  -11.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0391  -12.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373  -10.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9172  -11.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2097  -12.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2086  -13.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9209  -13.6279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3938  -12.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573  -13.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7251  -13.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5326  -13.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7653  -12.9183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0959  -14.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649  -15.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4530783

   ---

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: 375.40

Molecular Weight (Monoisotopic): 375.1383

AlogP: 4.03

#Rotatable Bonds: 2

Polar Surface Area: 55.32

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.64

CX LogP: 3.63

CX LogD: 3.63

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.63

Np Likeness Score: -0.32

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