ID: ALA87120

Max Phase: Preclinical

Molecular Formula: C5H11NO4

Molecular Weight: 149.15

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC1C(O)C(O)C(O)C1O

Standard InChI:  InChI=1S/C5H11NO4/c6-1-2(7)4(9)5(10)3(1)8/h1-5,7-10H,6H2

Standard InChI Key:  LZCRRHQKPAEPKL-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: 149.15

Molecular Weight (Monoisotopic): 149.0688

AlogP: -3.23

#Rotatable Bonds: 0

Polar Surface Area: 106.94

Molecular Species: BASE

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.64

CX Basic pKa: 8.59

CX LogP: -3.26

CX LogD: -4.47

Aromatic Rings: 0

Heavy Atoms: 10

QED Weighted: 0.25

Np Likeness Score: 1.03

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