6-Chloro-N-[5-(4-chloro-benzyl)-[1,3,4]thiadiazol-2-yl]-2-fluoro-3-(propane-1-sulfonylamino)-benzamide

ID: ALA3728200

Chembl Id: CHEMBL3728200

PubChem CID: 59418561

Max Phase: Preclinical

Molecular Formula: C19H17Cl2FN4O3S2

Molecular Weight: 503.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2nnc(Cc3ccc(Cl)cc3)s2)c1F

Standard InChI:  InChI=1S/C19H17Cl2FN4O3S2/c1-2-9-31(28,29)26-14-8-7-13(21)16(17(14)22)18(27)23-19-25-24-15(30-19)10-11-3-5-12(20)6-4-11/h3-8,26H,2,9-10H2,1H3,(H,23,25,27)

Standard InChI Key:  GCLDAKXEOCSRCQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3728200

   6-chloro-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-fluoro-3-(propylsulfonylamino)benzamide

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

Calculated Properties

Molecular Weight: 503.41

Molecular Weight (Monoisotopic): 502.0103

AlogP: 4.98

#Rotatable Bonds: 8

Polar Surface Area: 101.05

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.97

CX Basic pKa: ┄

CX LogP: 4.24

CX LogD: 3.70

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.45

Np Likeness Score: -2.33

References

1.  (2014)  2-fluoro-benzenesulfonamide compounds as RAF kinase modulators, 

Source

Source(1):

• Patent Bioactivity Data