4-(4-(2-fluorophenyl)piperazin-1-yl)-8-methoxyquinoline-3-carbonitrile

ID: ALA4754102

Chembl Id: CHEMBL4754102

PubChem CID: 162654767

Max Phase: Preclinical

Molecular Formula: C21H19FN4O

Molecular Weight: 362.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc2c(N3CCN(c4ccccc4F)CC3)c(C#N)cnc12

Standard InChI:  InChI=1S/C21H19FN4O/c1-27-19-8-4-5-16-20(19)24-14-15(13-23)21(16)26-11-9-25(10-12-26)18-7-3-2-6-17(18)22/h2-8,14H,9-12H2,1H3

Standard InChI Key:  IVIYDHTVCLPJQV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4754102

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2. Alternative Forms:

   

   ALA4754102

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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: 362.41

Molecular Weight (Monoisotopic): 362.1543

AlogP: 3.58

#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: 2.73

CX LogP: 3.82

CX LogD: 3.82

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.71

Np Likeness Score: -1.51

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]

Source

Source(1):

• Scientific Literature