ID: ALA1794916

Max Phase: Preclinical

Molecular Formula: C32H38F2O6S2

Molecular Weight: 620.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)[C@@]1(Cc2ccccc2)S[C@@H](F)C(C)(C)C1=O.CCOC(=O)[C@@]1(Cc2ccccc2)S[C@H](F)C(C)(C)C1=O

Standard InChI:  InChI=1S/2C16H19FO3S/c2*1-4-20-14(19)16(10-11-8-6-5-7-9-11)12(18)15(2,3)13(17)21-16/h2*5-9,13H,4,10H2,1-3H3/t13-,16+;13-,16-/m10/s1

Standard InChI Key:  GDCCVRKRZYDDRC-KXGINFRFSA-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: 620.78

Molecular Weight (Monoisotopic): 620.2078

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. Narizuka S, Fuchigami T.  (1995)  Electrosynthesis of 4,4-dimethyl-2-ethoxycarbonyl-5-fluoro-3-thiolanones: highly potent human type II PLA2 inhibitors,  5  (12): [10.1016/0960-894X(95)00215-F]

Source

Source(1):

• Scientific Literature