ID: ALA2023623

Max Phase: Preclinical

Molecular Formula: C23H22N4O2

Molecular Weight: 386.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)C(=O)Oc1ccc2c(-c3cnn(-c4ccccc4)c3)ccnc2c1

Standard InChI:  InChI=1S/C23H22N4O2/c1-3-26(4-2)23(28)29-19-10-11-21-20(12-13-24-22(21)14-19)17-15-25-27(16-17)18-8-6-5-7-9-18/h5-16H,3-4H2,1-2H3

Standard InChI Key:  IQYZBAXXCRDYQA-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 386.46

Molecular Weight (Monoisotopic): 386.1743

AlogP: 4.93

#Rotatable Bonds: 5

Polar Surface Area: 60.25

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.47

CX LogP: 4.30

CX LogD: 4.30

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.49

Np Likeness Score: -1.34

References

1. Jimenez HN, Liu KG, Hong SP, Reitman MS, Uberti MA, Bacolod MD, Cajina M, Nattini M, Sabio M, Doller D..  (2012)  4-(1-Phenyl-1H-pyrazol-4-yl)quinolines as novel, selective and brain penetrant metabotropic glutamate receptor 4 positive allosteric modulators.,  22  (9): [PMID:22465637] [10.1016/j.bmcl.2012.03.032]

Source

Source(1):

• Scientific Literature