ID: ALA12199

Max Phase: Preclinical

Molecular Formula: C16H11F7O5S3

Molecular Weight: 512.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S(=O)(c1ccc(OC(F)(F)F)cc1)C(CSc1ccc(F)cc1)S(=O)(=O)C(F)(F)F

Standard InChI:  InChI=1S/C16H11F7O5S3/c17-10-1-5-12(6-2-10)29-9-14(31(26,27)16(21,22)23)30(24,25)13-7-3-11(4-8-13)28-15(18,19)20/h1-8,14H,9H2

Standard InChI Key:  ANRGABUMWGQFBX-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: 512.45

Molecular Weight (Monoisotopic): 511.9657

AlogP: 4.55

#Rotatable Bonds: 7

Polar Surface Area: 77.51

Molecular Species:

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.97

CX LogD: 5.97

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.40

Np Likeness Score: -1.15

References

1. Wickiser DI, Wilson SA, Snyder DE, Dahnke KR, Smith CK, McDermott PJ..  (1998)  Synthesis and endectocidal activity of novel 1-(arylsulfonyl)-1-[(trifluoromethyl)sulfonyl]methane derivatives.,  41  (7): [PMID:9544209] [10.1021/jm970678y]

Source

Source(1):

• Scientific Literature