ID: ALA86772

Max Phase: Preclinical

Molecular Formula: C13H16N2O5

Molecular Weight: 280.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  OCC12OC(Nc3ccccc3)=NC1C(O)C(O)C2O

Standard InChI:  InChI=1S/C13H16N2O5/c16-6-13-10(8(17)9(18)11(13)19)15-12(20-13)14-7-4-2-1-3-5-7/h1-5,8-11,16-19H,6H2,(H,14,15)

Standard InChI Key:  PSFQMRKUJZUIRS-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: 280.28

Molecular Weight (Monoisotopic): 280.1059

AlogP: -1.32

#Rotatable Bonds: 2

Polar Surface Area: 114.54

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.48

CX Basic pKa: 3.59

CX LogP: -0.85

CX LogD: -0.85

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.46

Np Likeness Score: 1.04

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