ID: ALA4757768

Max Phase: Preclinical

Molecular Formula: C21H17N3O2

Molecular Weight: 343.39

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(Cc1ccc(Nc2c3ccccc3nc3ccccc23)cc1)NO

Standard InChI:  InChI=1S/C21H17N3O2/c25-20(24-26)13-14-9-11-15(12-10-14)22-21-16-5-1-3-7-18(16)23-19-8-4-2-6-17(19)21/h1-12,26H,13H2,(H,22,23)(H,24,25)

Standard InChI Key:  QSJDYSVPIFWJMO-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: 343.39

Molecular Weight (Monoisotopic): 343.1321

AlogP: 4.18

#Rotatable Bonds: 4

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: 9.02

CX Basic pKa: 8.34

CX LogP: 3.28

CX LogD: 2.73

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.30

Np Likeness Score: -0.64

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