6-fluoro-8-methoxy-4-(5-oxo-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl)cinnoline-3-carbonitrile

ID: ALA5288733

Chembl Id: CHEMBL5288733

Max Phase: Preclinical

Molecular Formula: C21H17FN6O2

Molecular Weight: 404.41

Names and Identifiers

Canonical SMILES:  COc1cc(F)cc2c(N3CCN4c5ccccc5NC(=O)C4C3)c(C#N)nnc12

Standard InChI:  InChI=1S/C21H17FN6O2/c1-30-18-9-12(22)8-13-19(18)26-25-15(10-23)20(13)27-6-7-28-16-5-3-2-4-14(16)24-21(29)17(28)11-27/h2-5,8-9,17H,6-7,11H2,1H3,(H,24,29)

Standard InChI Key:  RGUPIMAJDYTHPK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5288733

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 404.41

Molecular Weight (Monoisotopic): 404.1397

AlogP: 2.30

#Rotatable Bonds: 2

Polar Surface Area: 94.38

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.99

CX Basic pKa: 1.40

CX LogP: 2.38

CX LogD: 2.38

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.70

Np Likeness Score: -1.22

References

1. Kalbfleisch JJ, Rodriguez AL, Lei X, Weiss K, Blobaum AL, Boutaud O, Niswender CM, Lindsley CW..  (2023)  Persistent challenges in the development of an mGlu₇ PAM in vivo tool compound: The discovery of VU6046980.,  80  [PMID:36528230] [10.1016/j.bmcl.2022.129106]

Source

Source(1):

• Scientific Literature