ID: ALA178486

Max Phase: Preclinical

Molecular Formula: C11H21NO7

Molecular Weight: 279.29

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C11H21NO7/c13-3-1-2-8(15)12-4-6-9(16)11(18)10(17)7(5-14)19-6/h6-7,9-11,13-14,16-18H,1-5H2,(H,12,15)

Standard InChI Key:  XNFYCMUXZNRFOP-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: 279.29

Molecular Weight (Monoisotopic): 279.1318

AlogP: -3.28

#Rotatable Bonds: 6

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: -3.78

CX LogD: -3.78

Aromatic Rings: 0

Heavy Atoms: 19

QED Weighted: 0.30

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