ID: ALA367794

Max Phase: Preclinical

Molecular Formula: C12H23NO6

Molecular Weight: 277.32

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C12H23NO6/c1-12(2,3)11(18)13-4-6-8(15)10(17)9(16)7(5-14)19-6/h6-10,14-17H,4-5H2,1-3H3,(H,13,18)

Standard InChI Key:  WJUVYOLWSPRZTM-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: 277.32

Molecular Weight (Monoisotopic): 277.1525

AlogP: -2.01

#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: 12.60

CX Basic pKa:

CX LogP: -1.69

CX LogD: -1.69

Aromatic Rings: 0

Heavy Atoms: 19

QED Weighted: 0.41

Np Likeness Score: 0.64

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