ID: ALA2288402

Max Phase: Preclinical

Molecular Formula: C17H15NO4

Molecular Weight: 297.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)c1ccc(/C=C2\Oc3cc(O)cc(O)c3C2=O)cc1

Standard InChI:  InChI=1S/C17H15NO4/c1-18(2)11-5-3-10(4-6-11)7-15-17(21)16-13(20)8-12(19)9-14(16)22-15/h3-9,19-20H,1-2H3/b15-7-

Standard InChI Key:  PYJDJNXQWBEONH-CHHVJCJISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 297.31

Molecular Weight (Monoisotopic): 297.1001

AlogP: 2.78

#Rotatable Bonds: 2

Polar Surface Area: 70.00

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.70

CX Basic pKa: 4.42

CX LogP: 3.35

CX LogD: 3.18

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.83

Np Likeness Score: 0.30

References

1. Zhang M, Xu XH, Cui Y, Xie LG, Kong CH..  (2012)  Synthesis and herbicidal potential of substituted aurones.,  68  (11): [PMID:22718431] [10.1002/ps.3339]

2. Meguellati A, Ahmed-Belkacem A, Yi W, Haudecoeur R, Crouillère M, Brillet R, Pawlotsky JM, Boumendjel A, Peuchmaur M..  (2014)  B-ring modified aurones as promising allosteric inhibitors of hepatitis C virus RNA-dependent RNA polymerase.,  80  [PMID:24835816] [10.1016/j.ejmech.2014.04.005]

3. Li Y, Qiang X, Luo L, Li Y, Xiao G, Tan Z, Deng Y..  (2016)  Synthesis and evaluation of 4-hydroxyl aurone derivatives as multifunctional agents for the treatment of Alzheimer's disease.,  24  (10): [PMID:27079124] [10.1016/j.bmc.2016.04.012]

Source

Source(1):

• Scientific Literature