ID: ALA116550

Max Phase: Preclinical

Molecular Formula: C11H17NO8

Molecular Weight: 291.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N[C@H]1[C@H]([C@@H](O)[C@@H](O)CO)OC(C(=O)O)=C[C@@H]1O

Standard InChI:  InChI=1S/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19)/t5-,6-,8+,9-,10+/m0/s1

Standard InChI Key:  JINJZWSZQKHCIP-LAVLCPKXSA-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: 291.26

Molecular Weight (Monoisotopic): 291.0954

AlogP: -3.07

#Rotatable Bonds: 5

Polar Surface Area: 156.55

Molecular Species: ACID

HBA: 7

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.28

CX Basic pKa:

CX LogP: -3.69

CX LogD: -7.12

Aromatic Rings: 0

Heavy Atoms: 20

QED Weighted: 0.31

Np Likeness Score: 1.44

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