ID: ALA93319

Max Phase: Preclinical

Molecular Formula: C9H13NO5

Molecular Weight: 215.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)O[C@@H]2O[C@H]3C(CO)=NO[C@H]3[C@@H]2O1

Standard InChI:  InChI=1S/C9H13NO5/c1-9(2)13-7-6-5(12-8(7)14-9)4(3-11)10-15-6/h5-8,11H,3H2,1-2H3/t5-,6+,7-,8-/m0/s1

Standard InChI Key:  PUAVIHWBWBQURE-YWIQKCBGSA-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: 215.21

Molecular Weight (Monoisotopic): 215.0794

AlogP: -0.39

#Rotatable Bonds: 1

Polar Surface Area: 69.51

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.71

CX LogP: 0.14

CX LogD: 0.14

Aromatic Rings: 0

Heavy Atoms: 15

QED Weighted: 0.64

Np Likeness Score: 1.09

References

1. Schaller C, Demange R, Picasso S, Vogel P..  (1999)  Specific, uncompetitive inhibition of beta-galactosidases by a 5,6-isopropylidenedioxyfuro[2,3-d]isoxazole-3-methanol derivative.,  9  (2): [PMID:10021944] [10.1016/s0960-894x(98)00722-7]

Source

Source(1):

• Scientific Literature