ID: ALA5196536

Max Phase: Preclinical

Molecular Formula: C26H18N2

Molecular Weight: 358.44

Representations

Canonical SMILES:  Cc1ccc2cc3c4ccccc4nc(-c4cccc5ccccc45)c3n2c1

Standard InChI:  InChI=1S/C26H18N2/c1-17-13-14-19-15-23-21-10-4-5-12-24(21)27-25(26(23)28(19)16-17)22-11-6-8-18-7-2-3-9-20(18)22/h2-16H,1H3

Standard InChI Key:  CYQSPERPCCPCEK-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: 358.44

Molecular Weight (Monoisotopic): 358.1470

AlogP: 6.77

#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: 2.00

CX LogP: 6.32

CX LogD: 6.32

Aromatic Rings: 6

Heavy Atoms: 28

QED Weighted: 0.32

Np Likeness Score: -0.58

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