4-[(4aS)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-8-methoxy-6-(trifluoromethyl)cinnoline-3-carbonitrile

ID: ALA5268103

Chembl Id: CHEMBL5268103

Max Phase: Preclinical

Molecular Formula: C22H18F3N5O2

Molecular Weight: 441.41

Names and Identifiers

Canonical SMILES:  COc1cc(C(F)(F)F)cc2c(N3CCN4c5ccccc5OC[C@@H]4C3)c(C#N)nnc12

Standard InChI:  InChI=1S/C22H18F3N5O2/c1-31-19-9-13(22(23,24)25)8-15-20(19)28-27-16(10-26)21(15)29-6-7-30-14(11-29)12-32-18-5-3-2-4-17(18)30/h2-5,8-9,14H,6-7,11-12H2,1H3/t14-/m0/s1

Standard InChI Key:  DAZBMNUCCLVWMR-AWEZNQCLSA-N

Alternative Forms

1. Parent:

   

   ALA5268103

   ---

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: 441.41

Molecular Weight (Monoisotopic): 441.1413

AlogP: 3.62

#Rotatable Bonds: 2

Polar Surface Area: 74.51

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.06

CX LogP: 3.69

CX LogD: 3.69

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.60

Np Likeness Score: -1.09

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