ID: ALA5200581

Max Phase: Preclinical

Molecular Formula: C23H18N2O2

Molecular Weight: 354.41

Representations

Canonical SMILES:  COc1cc(OC)cc(-c2nc3ccccc3c3cc4ccccn4c23)c1

Standard InChI:  InChI=1S/C23H18N2O2/c1-26-17-11-15(12-18(14-17)27-2)22-23-20(13-16-7-5-6-10-25(16)23)19-8-3-4-9-21(19)24-22/h3-14H,1-2H3

Standard InChI Key:  LEWCNNLMUJDVLP-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: 354.41

Molecular Weight (Monoisotopic): 354.1368

AlogP: 5.32

#Rotatable Bonds: 3

Polar Surface Area: 35.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.99

CX LogP: 4.50

CX LogD: 4.50

Aromatic Rings: 5

Heavy Atoms: 27

QED Weighted: 0.44

Np Likeness Score: -0.64

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