ID: ALA2289177

Max Phase: Preclinical

Molecular Formula: C14H25F3OS

Molecular Weight: 298.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCSCC(=O)C(F)(F)F

Standard InChI:  InChI=1S/C14H25F3OS/c1-2-3-4-5-6-7-8-9-10-11-19-12-13(18)14(15,16)17/h2-12H2,1H3

Standard InChI Key:  KYDANCUFMCPVOZ-UHFFFAOYSA-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: 298.41

Molecular Weight (Monoisotopic): 298.1578

AlogP: 5.38

#Rotatable Bonds: 12

Polar Surface Area: 17.07

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.86

CX Basic pKa:

CX LogP: 6.18

CX LogD: 6.18

Aromatic Rings: 0

Heavy Atoms: 19

QED Weighted: 0.45

Np Likeness Score: -0.50

References

1. Wheelock CE, Nakagawa Y, Akamatsu M, Hammock BD..  (2003)  Use of classical and 3-D QSAR to examine the hydration state of juvenile hormone esterase inhibitors.,  11  (23): [PMID:14604674] [10.1016/j.bmc.2003.08.023]

2. Mouchlis VD, Morisseau C, Hammock BD, Li S, McCammon JA, Dennis EA..  (2016)  Computer-aided drug design guided by hydrogen/deuterium exchange mass spectrometry: A powerful combination for the development of potent and selective inhibitors of Group VIA calcium-independent phospholipase A₂.,  24  (20): [PMID:27320659] [10.1016/j.bmc.2016.05.009]

Source

Source(1):

• Scientific Literature