ID: ALA2261214

Max Phase: Preclinical

Molecular Formula: C20H16O7

Molecular Weight: 368.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1oc(C(=O)O)c(OCc2ccccc2)c1OCc1ccccc1

Standard InChI:  InChI=1S/C20H16O7/c21-19(22)17-15(25-11-13-7-3-1-4-8-13)16(18(27-17)20(23)24)26-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,21,22)(H,23,24)

Standard InChI Key:  ZHFHXTPKRGXQSE-UHFFFAOYSA-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: 368.34

Molecular Weight (Monoisotopic): 368.0896

AlogP: 3.83

#Rotatable Bonds: 8

Polar Surface Area: 106.20

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.47

CX Basic pKa:

CX LogP: 3.40

CX LogD: -3.07

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.62

Np Likeness Score: -0.10

References

1. Magesh S, Moriya S, Suzuki T, Miyagi T, Ishida H, Kiso M.  (2010)  Use of structure-based virtual screening in the investigation of novel human sialidase inhibitors,  19  (9): [10.1007/s00044-009-9269-6]

Source

Source(1):

• Scientific Literature