ID: ALA5269255

Max Phase: Preclinical

Molecular Formula: C23H22FN5O2

Molecular Weight: 419.46

Representations

Canonical SMILES:  COc1cc(F)cc2c(N3CCN(c4ccccc4OC4CC4)CC3)c(C#N)nnc12

Standard InChI:  InChI=1S/C23H22FN5O2/c1-30-21-13-15(24)12-17-22(21)27-26-18(14-25)23(17)29-10-8-28(9-11-29)19-4-2-3-5-20(19)31-16-6-7-16/h2-5,12-13,16H,6-11H2,1H3

Standard InChI Key:  WSCDYSHYBXAGGB-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: 419.46

Molecular Weight (Monoisotopic): 419.1758

AlogP: 3.52

#Rotatable Bonds: 5

Polar Surface Area: 74.51

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.06

CX LogP: 3.53

CX LogD: 3.53

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.63

Np Likeness Score: -1.10

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