ID: ALA178440

Max Phase: Preclinical

Molecular Formula: C12H23NO7

Molecular Weight: 293.32

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C12H23NO7/c14-4-2-1-3-9(16)13-5-7-10(17)12(19)11(18)8(6-15)20-7/h7-8,10-12,14-15,17-19H,1-6H2,(H,13,16)

Standard InChI Key:  RVKXRPPXPZEAMZ-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: 293.32

Molecular Weight (Monoisotopic): 293.1475

AlogP: -2.89

#Rotatable Bonds: 7

Polar Surface Area: 139.48

Molecular Species: NEUTRAL

HBA: 7

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.60

CX Basic pKa:

CX LogP: -3.33

CX LogD: -3.33

Aromatic Rings: 0

Heavy Atoms: 20

QED Weighted: 0.28

Np Likeness Score: 0.87

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