4-[(4aR)-10-fluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-6-fluoro-8-methoxy-cinnoline-3-carbonitrile

ID: ALA5281472

Chembl Id: CHEMBL5281472

Max Phase: Preclinical

Molecular Formula: C21H17F2N5O2

Molecular Weight: 409.40

Names and Identifiers

Canonical SMILES:  COc1cc(F)cc2c(N3CCN4c5c(F)cccc5OC[C@H]4C3)c(C#N)nnc12

Standard InChI:  InChI=1S/C21H17F2N5O2/c1-29-18-8-12(22)7-14-19(18)26-25-16(9-24)20(14)27-5-6-28-13(10-27)11-30-17-4-2-3-15(23)21(17)28/h2-4,7-8,13H,5-6,10-11H2,1H3/t13-/m1/s1

Standard InChI Key:  WXVYORSFYSHIOF-CYBMUJFWSA-N

Alternative Forms

1. Parent:

   

   ALA5281472

   ---

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: 409.40

Molecular Weight (Monoisotopic): 409.1350

AlogP: 2.88

#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: 1.41

CX LogP: 3.10

CX LogD: 3.10

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.64

Np Likeness Score: -1.19

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