ID: ALA5198417

Max Phase: Preclinical

Molecular Formula: C26H22N2O4

Molecular Weight: 426.47

Representations

Canonical SMILES:  CCOC(=O)c1c2c3ccccc3nc(-c3ccc(OC)c(OC)c3)c2n2ccccc12

Standard InChI:  InChI=1S/C26H22N2O4/c1-4-32-26(29)23-19-11-7-8-14-28(19)25-22(23)17-9-5-6-10-18(17)27-24(25)16-12-13-20(30-2)21(15-16)31-3/h5-15H,4H2,1-3H3

Standard InChI Key:  PNDMBPZHTAYIJL-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: 426.47

Molecular Weight (Monoisotopic): 426.1580

AlogP: 5.50

#Rotatable Bonds: 5

Polar Surface Area: 62.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.24

CX LogP: 4.86

CX LogD: 4.86

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.35

Np Likeness Score: -0.66

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