6-fluoro-4-(4-(2-fluorophenyl)piperazin-1-yl)-8-(methoxy-d3)quinoline-3-carbonitrile

ID: ALA4761695

Chembl Id: CHEMBL4761695

PubChem CID: 162660757

Max Phase: Preclinical

Molecular Formula: C21H18F2N4O

Molecular Weight: 380.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  [2H]C([2H])([2H])Oc1cc(F)cc2c(N3CCN(c4ccccc4F)CC3)c(C#N)cnc12

Standard InChI:  InChI=1S/C21H18F2N4O/c1-28-19-11-15(22)10-16-20(19)25-13-14(12-24)21(16)27-8-6-26(7-9-27)18-5-3-2-4-17(18)23/h2-5,10-11,13H,6-9H2,1H3/i1D3

Standard InChI Key:  ILGOICKJVGZODR-FIBGUPNXSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 380.40

Molecular Weight (Monoisotopic): 380.1449

AlogP: 3.72

#Rotatable Bonds: 3

Polar Surface Area: 52.39

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.86

CX LogP: 3.96

CX LogD: 3.96

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.69

Np Likeness Score: -1.59

References

1. Reed CW,Kalbfleisch JJ,Wong MJ,Washecheck JP,Hunter A,Rodriguez AL,Blobaum AL,Conn PJ,Niswender CM,Lindsley CW.  (2020)  Discovery of VU6027459: A First-in-Class Selective and CNS Penetrant mGlu Positive Allosteric Modulator Tool Compound.,  11  (9.0): [PMID:32944146] [10.1021/acsmedchemlett.0c00432]

2. 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