ID: ALA1171969

Max Phase: Preclinical

Molecular Formula: C13H7Cl3F3NO2S

Molecular Weight: 404.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1cc(Cl)c(Cl)cc1Cl

Standard InChI:  InChI=1S/C13H7Cl3F3NO2S/c14-9-5-11(16)12(6-10(9)15)23(21,22)20-8-3-1-2-7(4-8)13(17,18)19/h1-6,20H

Standard InChI Key:  SIFZUZIJSUIQHX-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: 404.62

Molecular Weight (Monoisotopic): 402.9215

AlogP: 5.47

#Rotatable Bonds: 3

Polar Surface Area: 46.17

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.02

CX Basic pKa:

CX LogP: 5.15

CX LogD: 4.72

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.69

Np Likeness Score: -2.00

References

1. Caridha D, Kathcart AK, Jirage D, Waters NC..  (2010)  Activity of substituted thiophene sulfonamides against malarial and mammalian cyclin dependent protein kinases.,  20  (13): [PMID:20627564] [10.1016/j.bmcl.2010.05.039]

Source

Source(1):

• Scientific Literature