ID: ALA1172329

Max Phase: Preclinical

Molecular Formula: C12H8Cl5NO2S3

Molecular Weight: 471.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(N(SC(Cl)(Cl)Cl)S(=O)(=O)c2cc(Cl)sc2Cl)cc1

Standard InChI:  InChI=1S/C12H8Cl5NO2S3/c1-7-2-4-8(5-3-7)18(22-12(15,16)17)23(19,20)9-6-10(13)21-11(9)14/h2-6H,1H3

Standard InChI Key:  PKAHLRVRIDTYNC-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: 471.67

Molecular Weight (Monoisotopic): 468.8160

AlogP: 6.53

#Rotatable Bonds: 4

Polar Surface Area: 37.38

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.38

CX LogD: 7.38

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.38

Np Likeness Score: -1.26

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