ID: ALA4799871

Max Phase: Preclinical

Molecular Formula: C20H19N3O2

Molecular Weight: 333.39

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(NO)c1ccc(Nc2c3c(nc4ccccc24)CCCC3)cc1

Standard InChI:  InChI=1S/C20H19N3O2/c24-20(23-25)13-9-11-14(12-10-13)21-19-15-5-1-3-7-17(15)22-18-8-4-2-6-16(18)19/h1,3,5,7,9-12,25H,2,4,6,8H2,(H,21,22)(H,23,24)

Standard InChI Key:  CZOYPJGGAMPDBF-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: 333.39

Molecular Weight (Monoisotopic): 333.1477

AlogP: 3.98

#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: 9.27

CX Basic pKa: 8.05

CX LogP: 3.50

CX LogD: 3.01

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.50

Np Likeness Score: -0.98

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