ID: ALA4761847

Max Phase: Preclinical

Molecular Formula: C27H21N3O3

Molecular Weight: 435.48

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(NO)c1ccc(Nc2c3ccccc3nc3ccc(OCc4ccccc4)cc23)cc1

Standard InChI:  InChI=1S/C27H21N3O3/c31-27(30-32)19-10-12-20(13-11-19)28-26-22-8-4-5-9-24(22)29-25-15-14-21(16-23(25)26)33-17-18-6-2-1-3-7-18/h1-16,32H,17H2,(H,28,29)(H,30,31)

Standard InChI Key:  QJZZSSBITISGGT-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: 435.48

Molecular Weight (Monoisotopic): 435.1583

AlogP: 5.83

#Rotatable Bonds: 6

Polar Surface Area: 83.48

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.31

CX Basic pKa: 8.41

CX LogP: 5.05

CX LogD: 4.34

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.18

Np Likeness Score: -0.79

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