ID: ALA45567

Max Phase: Preclinical

Molecular Formula: C10H12O8

Molecular Weight: 260.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)OCC(OC(C)=O)C1OC(O)=C(O)C1=O

Standard InChI:  InChI=1S/C10H12O8/c1-4(11)16-3-6(17-5(2)12)9-7(13)8(14)10(15)18-9/h6,9,14-15H,3H2,1-2H3

Standard InChI Key:  PCEFFIBBQITJMP-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: 260.20

Molecular Weight (Monoisotopic): 260.0532

AlogP: -0.27

#Rotatable Bonds: 4

Polar Surface Area: 119.36

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.79

CX Basic pKa:

CX LogP: -0.38

CX LogD: -2.70

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.66

Np Likeness Score: 1.32

References

1. Abell AD, Ratcliffe MJ, Gerrard J..  (1998)  Ascorbic acid-based inhibitors of alpha-amylases.,  8  (13): [PMID:9873419] [10.1016/s0960-894x(98)00298-4]

2. Al-Asri J, Fazekas E, Lehoczki G, Perdih A, Görick C, Melzig MF, Gyémánt G, Wolber G, Mortier J..  (2015)  From carbohydrates to drug-like fragments: Rational development of novel α-amylase inhibitors.,  23  (20): [PMID:26395057] [10.1016/j.bmc.2015.09.007]

Source

Source(1):

• Scientific Literature