ID: ALA5206849

Max Phase: Preclinical

Molecular Formula: C21H24N2O2

Molecular Weight: 336.44

Representations

Canonical SMILES:  Cc1cc(CCc2c(C)c3ccc(N)cc3n(C)c2=O)cc(C)c1O

Standard InChI:  InChI=1S/C21H24N2O2/c1-12-9-15(10-13(2)20(12)24)5-7-18-14(3)17-8-6-16(22)11-19(17)23(4)21(18)25/h6,8-11,24H,5,7,22H2,1-4H3

Standard InChI Key:  IBVQNQCIWCRXMX-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: 336.44

Molecular Weight (Monoisotopic): 336.1838

AlogP: 3.54

#Rotatable Bonds: 3

Polar Surface Area: 68.25

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.00

CX Basic pKa: 3.65

CX LogP: 4.07

CX LogD: 4.07

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.72

Np Likeness Score: 0.16

References

1. Reum Han A, Hee Jeon E, Woo Kim K, Ki Lee S, Ohn CY, Jean Park S, Sook Kang N, Koo TS, Bum Hong K, Choi S..  (2022)  Synthesis and biological evaluation of quinolone derivatives as transthyretin amyloidogenesis inhibitors and fluorescence sensors.,  53  [PMID:34890995] [10.1016/j.bmc.2021.116550]

Source

Source(1):

• Scientific Literature