ID: ALA176328

Max Phase: Preclinical

Molecular Formula: C10H7NO4

Molecular Weight: 205.17

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#CC[C@]12C=C[C@H](O1)[C@@H]1C(=O)OC(=O)C12

Standard InChI:  InChI=1S/C10H7NO4/c11-4-3-10-2-1-5(15-10)6-7(10)9(13)14-8(6)12/h1-2,5-7H,3H2/t5-,6-,7?,10-/m0/s1

Standard InChI Key:  UHGNEUKFFNEDRN-NOKMQZKLSA-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: 205.17

Molecular Weight (Monoisotopic): 205.0375

AlogP: -0.08

#Rotatable Bonds: 1

Polar Surface Area: 76.39

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: -0.41

CX LogD: -0.41

Aromatic Rings: 0

Heavy Atoms: 15

QED Weighted: 0.34

Np Likeness Score: 1.32

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