ID: ALA5198255

Max Phase: Preclinical

Molecular Formula: C21H14N2

Molecular Weight: 294.36

Representations

Canonical SMILES:  c1ccc(-c2nc3ccccc3c3cc4ccccn4c23)cc1

Standard InChI:  InChI=1S/C21H14N2/c1-2-8-15(9-3-1)20-21-18(14-16-10-6-7-13-23(16)21)17-11-4-5-12-19(17)22-20/h1-14H

Standard InChI Key:  GGWFQDIIDPLEGL-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: 294.36

Molecular Weight (Monoisotopic): 294.1157

AlogP: 5.31

#Rotatable Bonds: 1

Polar Surface Area: 17.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.17

CX LogP: 4.82

CX LogD: 4.82

Aromatic Rings: 5

Heavy Atoms: 23

QED Weighted: 0.41

Np Likeness Score: -0.80

References

1. Kim K, Lee JH, Kim S, Lee S, Lee D, Kim HY, Kim I, Kim Y..  (2021)  Anti-amyloidogenic indolizino[3,2-c]quinolines as imaging probes differentiating dense-core, diffuse, and coronal plaques of amyloid-β.,  12  (11.0): [PMID:34825188] [10.1039/D1MD00030F]

Source

Source(1):

• Scientific Literature