ID: ALA201720

Max Phase: Preclinical

Molecular Formula: C16H14N2

Molecular Weight: 234.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc(CNc2ccc3ccccc3n2)cc1

Standard InChI:  InChI=1S/C16H14N2/c1-2-6-13(7-3-1)12-17-16-11-10-14-8-4-5-9-15(14)18-16/h1-11H,12H2,(H,17,18)

Standard InChI Key:  PBQZDVLJNWXNFO-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: 234.30

Molecular Weight (Monoisotopic): 234.1157

AlogP: 3.85

#Rotatable Bonds: 3

Polar Surface Area: 24.92

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.92

CX LogP: 3.92

CX LogD: 3.91

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.74

Np Likeness Score: -1.18

References

1. Inglis SR, Jones RK, Booker GW, Pyke SM..  (2006)  Synthesis of N-benzylated-2-aminoquinolines as ligands for the Tec SH3 domain.,  16  (2): [PMID:16260132] [10.1016/j.bmcl.2005.09.073]

2. Saari R, Törmä JC, Nevalainen T..  (2011)  Microwave-assisted synthesis of quinoline, isoquinoline, quinoxaline and quinazoline derivatives as CB2 receptor agonists.,  19  (2): [PMID:21215643] [10.1016/j.bmc.2010.11.059]

Source

Source(1):

• Scientific Literature