ID: ALA5202961

Max Phase: Preclinical

Molecular Formula: C21H19F3N4O6

Molecular Weight: 480.40

Representations

Canonical SMILES:  COc1cc(OCC(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)ccc1OC1COC1

Standard InChI:  InChI=1S/C21H19F3N4O6/c1-30-19-7-13(3-5-18(19)33-15-8-31-9-15)32-10-20(29)27-16-6-14(34-21(22,23)24)2-4-17(16)28-12-25-11-26-28/h2-7,11-12,15H,8-10H2,1H3,(H,27,29)

Standard InChI Key:  KGZJVSVIUHWKQW-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: 480.40

Molecular Weight (Monoisotopic): 480.1257

AlogP: 2.97

#Rotatable Bonds: 9

Polar Surface Area: 105.96

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.71

CX Basic pKa: 1.53

CX LogP: 3.08

CX LogD: 3.08

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.50

Np Likeness Score: -1.53

References

1. Reed CW, Rodriguez AL, Kalbfleisch JJ, Seto M, Jenkins MT, Blobaum AL, Chang S, Lindsley CW, Niswender CM..  (2022)  Development and profiling of mGlu₇ NAMs with a range of saturable inhibition of agonist responses in vitro.,  74  [PMID:35944850] [10.1016/j.bmcl.2022.128923]

Source

Source(1):

• Scientific Literature