ID: ALA88413

Max Phase: Preclinical

Molecular Formula: C6H13NO5

Molecular Weight: 179.17

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC1C(O)C(O)C(O)C1(O)CO

Standard InChI:  InChI=1S/C6H13NO5/c7-4-2(9)3(10)5(11)6(4,12)1-8/h2-5,8-12H,1,7H2

Standard InChI Key:  FFHSAAAKCQFNFB-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: 179.17

Molecular Weight (Monoisotopic): 179.0794

AlogP: -3.87

#Rotatable Bonds: 1

Polar Surface Area: 127.17

Molecular Species: NEUTRAL

HBA: 6

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.18

CX Basic pKa: 8.28

CX LogP: -4.02

CX LogD: -4.96

Aromatic Rings: 0

Heavy Atoms: 12

QED Weighted: 0.24

Np Likeness Score: 2.44

References

1. Uchida C, Kimura H, Ogawa S.  (1994)  Potent glycosidase inhibitors, N-phenyl cyclic isourea derivatives of 5-amino- and 5-amino-1-C-(hydroxymethyl)-cyclopentane-1,2,3,4-tetraols,  4  (22): [10.1016/S0960-894X(01)80688-0]

2. Uchida C, Kimura H, Ogawa S.  (1994)  Potent glycosidase inhibitors, N-phenyl cyclic isourea derivatives of 5-amino- and 5-amino-1-C-(hydroxymethyl)-cyclopentane-1,2,3,4-tetraols,  4  (22): [10.1016/S0960-894X(01)80688-0]

3. Uchida C, Kimura H, Ogawa S.  (1994)  Potent glycosidase inhibitors, N-phenyl cyclic isourea derivatives of 5-amino- and 5-amino-1-C-(hydroxymethyl)-cyclopentane-1,2,3,4-tetraols,  4  (22): [10.1016/S0960-894X(01)80688-0]

Source

Source(1):

• Scientific Literature