ID: ALA359706

Max Phase: Preclinical

Molecular Formula: C9H17NO6

Molecular Weight: 235.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)NCC1OC(CO)C(O)C(O)C1O

Standard InChI:  InChI=1S/C9H17NO6/c1-4(12)10-2-5-7(13)9(15)8(14)6(3-11)16-5/h5-9,11,13-15H,2-3H2,1H3,(H,10,12)

Standard InChI Key:  QTXJBHLJGBVVJA-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: 235.24

Molecular Weight (Monoisotopic): 235.1056

AlogP: -3.04

#Rotatable Bonds: 3

Polar Surface Area: 119.25

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.59

CX Basic pKa:

CX LogP: -3.49

CX LogD: -3.49

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.35

Np Likeness Score: 1.05

References

1. Hakamata W, Muroi M, Kadokura K, Nishio T, Oku T, Kimura A, Chiba S, Takatsuki A..  (2005)  Aglycon specificity profiling of alpha-glucosidases using synthetic probes.,  15  (5): [PMID:15713413] [10.1016/j.bmcl.2004.12.086]

Source

Source(1):

• Scientific Literature