ID: ALA179570

Max Phase: Preclinical

Molecular Formula: C10H19NO7

Molecular Weight: 265.26

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C10H19NO7/c12-2-1-7(14)11-3-5-8(15)10(17)9(16)6(4-13)18-5/h5-6,8-10,12-13,15-17H,1-4H2,(H,11,14)

Standard InChI Key:  LAQKKQFWKYMOEJ-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: 265.26

Molecular Weight (Monoisotopic): 265.1162

AlogP: -3.67

#Rotatable Bonds: 5

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: 12.59

CX Basic pKa:

CX LogP: -4.07

CX LogD: -4.07

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.30

Np Likeness Score: 0.95

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