ID: ALA1171238

Max Phase: Preclinical

Molecular Formula: C12H8BrCl2NO3S2

Molecular Weight: 429.14

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CBr)N(c1ccccc1)S(=O)(=O)c1cc(Cl)sc1Cl

Standard InChI:  InChI=1S/C12H8BrCl2NO3S2/c13-7-11(17)16(8-4-2-1-3-5-8)21(18,19)9-6-10(14)20-12(9)15/h1-6H,7H2

Standard InChI Key:  XOLGJVQMYMQCNT-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: 429.14

Molecular Weight (Monoisotopic): 426.8506

AlogP: 4.17

#Rotatable Bonds: 4

Polar Surface Area: 54.45

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.49

CX LogD: 4.49

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.69

Np Likeness Score: -1.65

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]

2. Rotella DP..  (2012)  Recent results in protein kinase inhibition for tropical diseases.,  22  (22): [PMID:23063403] [10.1016/j.bmcl.2012.09.044]

Source

Source(1):

• Scientific Literature