ID: ALA4757035

Max Phase: Preclinical

Molecular Formula: C20H14FN3O2

Molecular Weight: 347.35

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(NO)c1ccc(Nc2c3ccccc3nc3ccc(F)cc23)cc1

Standard InChI:  InChI=1S/C20H14FN3O2/c21-13-7-10-18-16(11-13)19(15-3-1-2-4-17(15)23-18)22-14-8-5-12(6-9-14)20(25)24-26/h1-11,26H,(H,22,23)(H,24,25)

Standard InChI Key:  FNXJKKUKSKUSPD-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 347.35

Molecular Weight (Monoisotopic): 347.1070

AlogP: 4.39

#Rotatable Bonds: 3

Polar Surface Area: 74.25

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.25

CX Basic pKa: 7.58

CX LogP: 3.77

CX LogD: 3.54

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.29

Np Likeness Score: -1.14

References

1. Tseng HJ,Lin MH,Shiao YJ,Yang YC,Chu JC,Chen CY,Chen YY,Lin TE,Su CJ,Pan SL,Chen LC,Wang CY,Hsu KC,Huang WJ.  (2020)  Synthesis and biological evaluation of acridine-based histone deacetylase inhibitors as multitarget agents against Alzheimer's disease.,  192  [PMID:32151835] [10.1016/j.ejmech.2020.112193]

Source

Source(1):

• Scientific Literature