9-(6-fluoropyridin-3-yl)-5-methylspiro[benzo[f]pyrrolo[1,2-a][1,4]diazepine-6,1'-cyclobutan]-4(5H)-one

ID: ALA4559100

PubChem CID: 146523794

Max Phase: Preclinical

Molecular Formula: C21H18FN3O

Molecular Weight: 347.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1C(=O)c2cccn2-c2cc(-c3ccc(F)nc3)ccc2C12CCC2

Standard InChI:  InChI=1S/C21H18FN3O/c1-24-20(26)17-4-2-11-25(17)18-12-14(15-6-8-19(22)23-13-15)5-7-16(18)21(24)9-3-10-21/h2,4-8,11-13H,3,9-10H2,1H3

Standard InChI Key:  WERHTMTXZBXBTB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    7.1343   -3.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5388   -2.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8289   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4244   -3.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0751   -4.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0739   -4.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7820   -5.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7802   -3.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4881   -4.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4888   -4.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9401   -3.7388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2973   -4.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9425   -5.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1367   -5.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0656   -6.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8274   -6.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3693   -5.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3678   -5.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601   -4.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9526   -5.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515   -6.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638   -6.5332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3685   -6.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4481   -3.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1145   -4.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440   -6.5332    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
  5  6  2  0
  6  7  1  0
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  8  5  1  0
  9 10  1  0
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 15 16  2  0
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 21 22  1  0
 22 23  2  0
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  6 18  1  0
 11 24  1  0
 12 25  2  0
 21 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4559100

   ---

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: 347.39

Molecular Weight (Monoisotopic): 347.1434

AlogP: 4.14

#Rotatable Bonds: 1

Polar Surface Area: 38.13

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.70

CX LogD: 3.70

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.62

Np Likeness Score: -0.57

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