ID: ALA6951

Max Phase: Preclinical

Molecular Formula: C16H14O6

Molecular Weight: 302.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(OC[C@H]1C[C@@H]2O[C@H]1[C@H]1C(=O)OC(=O)[C@H]12)c1ccccc1

Standard InChI:  InChI=1S/C16H14O6/c17-14(8-4-2-1-3-5-8)20-7-9-6-10-11-12(13(9)21-10)16(19)22-15(11)18/h1-5,9-13H,6-7H2/t9-,10+,11+,12+,13-/m1/s1

Standard InChI Key:  SZDQLXRYGYIPFW-QNWJLWSRSA-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: 302.28

Molecular Weight (Monoisotopic): 302.0790

AlogP: 0.95

#Rotatable Bonds: 3

Polar Surface Area: 78.90

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.41

CX LogD: 1.41

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.61

Np Likeness Score: 0.87

References

1. Tatlock JH, Angelica Linton M, Hou XJ, Kissinger CR, Pelletier LA, Showalter RE, Tempczyk A, Ernest Villafranca J.  (1997)  Structure-based design of novel calcineurin (PP2B) inhibitors,  7  (8): [10.1016/S0960-894X(97)00141-8]

2. 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