ID: ALA5273386

Max Phase: Preclinical

Molecular Formula: C21H19FN6O

Molecular Weight: 390.42

Representations

Canonical SMILES:  COc1cc(F)cc2c(N3CCN4c5ccccc5NCC4C3)c(C#N)nnc12

Standard InChI:  InChI=1S/C21H19FN6O/c1-29-19-9-13(22)8-15-20(19)26-25-17(10-23)21(15)27-6-7-28-14(12-27)11-24-16-4-2-3-5-18(16)28/h2-5,8-9,14,24H,6-7,11-12H2,1H3

Standard InChI Key:  UVWPYYHQKYNKGS-UHFFFAOYSA-N

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

Properties

Molecular Weight: 390.42

Molecular Weight (Monoisotopic): 390.1604

AlogP: 2.77

#Rotatable Bonds: 2

Polar Surface Area: 77.31

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.58

CX LogP: 2.59

CX LogD: 2.58

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.72

Np Likeness Score: -1.17

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