ID: ALA368167

Max Phase: Preclinical

Molecular Formula: C11H11NO5

Molecular Weight: 237.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)NC[C@@]12C=C[C@@H](O1)C1C(=O)OC(=O)[C@H]12

Standard InChI:  InChI=1S/C11H11NO5/c1-5(13)12-4-11-3-2-6(17-11)7-8(11)10(15)16-9(7)14/h2-3,6-8H,4H2,1H3,(H,12,13)/t6-,7?,8+,11-/m1/s1

Standard InChI Key:  PGHHRSUGQVYXDF-CSDHVOIESA-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: 237.21

Molecular Weight (Monoisotopic): 237.0637

AlogP: -0.85

#Rotatable Bonds: 2

Polar Surface Area: 81.70

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: -1.16

CX LogD: -1.16

Aromatic Rings: 0

Heavy Atoms: 17

QED Weighted: 0.38

Np Likeness Score: 1.02

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