ID: ALA2323024

Max Phase: Preclinical

Molecular Formula: C18H16N2

Molecular Weight: 260.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc2nc(/C=C/c3ccc(N)cc3)ccc2c1

Standard InChI:  InChI=1S/C18H16N2/c1-13-2-11-18-15(12-13)6-10-17(20-18)9-5-14-3-7-16(19)8-4-14/h2-12H,19H2,1H3/b9-5+

Standard InChI Key:  XMNQMBCFAIDSPX-WEVVVXLNSA-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: 260.34

Molecular Weight (Monoisotopic): 260.1313

AlogP: 4.30

#Rotatable Bonds: 2

Polar Surface Area: 38.91

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.46

CX LogP: 4.39

CX LogD: 4.39

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.70

Np Likeness Score: -0.62

References

1. Staderini M, Aulić S, Bartolini M, Tran HN, González-Ruiz V, Pérez DI, Cabezas N, Martínez A, Martín MA, Andrisano V, Legname G, Menéndez JC, Bolognesi ML..  (2013)  A Fluorescent Styrylquinoline with Combined Therapeutic and Diagnostic Activities against Alzheimer's and Prion Diseases.,  4  (2): [PMID:24900645] [10.1021/ml3003605]

2. Rai H, Gupta S, Kumar S, Yang J, Singh SK, Ran C, Modi G..  (2022)  Near-Infrared Fluorescent Probes as Imaging and Theranostic Modalities for Amyloid-Beta and Tau Aggregates in Alzheimer's Disease.,  65  (13.0): [PMID:35759679] [10.1021/acs.jmedchem.1c01619]

Source

Source(1):

• Scientific Literature