ID: ALA476730

Max Phase: Preclinical

Molecular Formula: C16H12O7

Molecular Weight: 316.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1c(O)cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc12

Standard InChI:  InChI=1S/C16H12O7/c1-22-15-12(21)5-10(19)14-11(20)6-13(23-16(14)15)7-2-3-8(17)9(18)4-7/h2-6,17-19,21H,1H3

Standard InChI Key:  FPSMUVCMXQTXND-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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: 316.27

Molecular Weight (Monoisotopic): 316.0583

AlogP: 2.29

#Rotatable Bonds: 2

Polar Surface Area: 120.36

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.09

CX Basic pKa:

CX LogP: 2.25

CX LogD: 1.74

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.54

Np Likeness Score: 1.63

References

1. Mercader AG, Duchowicz PR, Fernández FM, Castro EA, Bennardi DO, Autino JC, Romanelli GP..  (2008)  QSAR prediction of inhibition of aldose reductase for flavonoids.,  16  (15): [PMID:18585047] [10.1016/j.bmc.2008.06.004]

2. Liu T, Wu Z, He Y, Xiao Y, Xia C..  (2020)  Single and dual target inhibitors based on Bcl-2: Promising anti-tumor agents for cancer therapy.,  201  [PMID:32563811] [10.1016/j.ejmech.2020.112446]

Source

Source(1):

• Scientific Literature