S-2-fluorobenzyl 6-phenylhexylcarbamothioate

ID: ALA2381069

Chembl Id: CHEMBL2381069

PubChem CID: 71744953

Max Phase: Preclinical

Molecular Formula: C20H24FNOS

Molecular Weight: 345.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCCCCCCc1ccccc1)SCc1ccccc1F

Standard InChI:  InChI=1S/C20H24FNOS/c21-19-14-8-7-13-18(19)16-24-20(23)22-15-9-2-1-4-10-17-11-5-3-6-12-17/h3,5-8,11-14H,1-2,4,9-10,15-16H2,(H,22,23)

Standard InChI Key:  UHUVJMZFLFMMLG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2381069

   S-[(2-fluorophenyl)methyl] N-(6-phenylhexyl)carbamothioate

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

Calculated Properties

Molecular Weight: 345.48

Molecular Weight (Monoisotopic): 345.1563

AlogP: 5.57

#Rotatable Bonds: 9

Polar Surface Area: 29.10

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.12

CX LogD: 6.12

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.60

Np Likeness Score: -0.89

References

1. Greco MN, Connelly MA, Leo GC, Olson MW, Powell E, Huang Z, Hawkins M, Smith C, Schalk-Hihi C, Darrow AL, Xin H, Lang W, Damiano BP, Hlasta DJ..  (2013)  A thiocarbamate inhibitor of endothelial lipase raises HDL cholesterol levels in mice.,  23  (9): [PMID:23528297] [10.1016/j.bmcl.2013.02.113]

Source

Source(1):

• Scientific Literature