ID: ALA432193

Max Phase: Preclinical

Molecular Formula: C12H15NO5S

Molecular Weight: 285.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  CSC[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1

Standard InChI:  InChI=1S/C12H15NO5S/c1-19-4-5(12(16)17)13-10(14)8-6-2-3-7(18-6)9(8)11(13)15/h5-9H,2-4H2,1H3,(H,16,17)/t5-,6-,7+,8-,9+/m0/s1

Standard InChI Key:  ADDXFHATJHTAMS-VRGHQRLXSA-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: 285.32

Molecular Weight (Monoisotopic): 285.0671

AlogP: -0.04

#Rotatable Bonds: 4

Polar Surface Area: 83.91

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.56

CX Basic pKa:

CX LogP: -0.08

CX LogD: -3.43

Aromatic Rings: 0

Heavy Atoms: 19

QED Weighted: 0.73

Np Likeness Score: 0.11

References

1. McCluskey A, Walkom C, Bowyer MC, Ackland SP, Gardiner E, Sakoff JA..  (2001)  Cantharimides: a new class of modified cantharidin analogues inhibiting protein phosphatases 1 and 2A.,  11  (22): [PMID:11677131] [10.1016/s0960-894x(01)00594-7]

Source

Source(1):

• Scientific Literature