ID: ALA368311

Max Phase: Preclinical

Molecular Formula: C12H20N2O4

Molecular Weight: 256.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)C(=O)C1C(C(=O)O)[C@@H]2C=C[C@H]1O2.CNC

Standard InChI:  InChI=1S/C10H13NO4.C2H7N/c1-11(2)9(12)7-5-3-4-6(15-5)8(7)10(13)14;1-3-2/h3-8H,1-2H3,(H,13,14);3H,1-2H3/t5-,6+,7?,8?;/m1./s1

Standard InChI Key:  FLYJFIAXXQEDPR-USEPEDARSA-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: 256.30

Molecular Weight (Monoisotopic): 256.1423

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Hart ME, Chamberlin AR, Walkom C, Sakoff JA, McCluskey A..  (2004)  Modified norcantharidins; synthesis, protein phosphatases 1 and 2A inhibition, and anticancer activity.,  14  (8): [PMID:15050639] [10.1016/j.bmcl.2004.01.093]

Source

Source(1):

• Scientific Literature