Pyrrolidine-1-carboxylic acid{5-[6-chloro-2-fluoro-3-(propane-1-sulfonylamino)-benzoylamino]-pyridin-2-yl}-amide

ID: ALA3731230

Chembl Id: CHEMBL3731230

PubChem CID: 59418567

Max Phase: Preclinical

Molecular Formula: C20H23ClFN5O4S

Molecular Weight: 483.95

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(NC(=O)N3CCCC3)nc2)c1F

Standard InChI:  InChI=1S/C20H23ClFN5O4S/c1-2-11-32(30,31)26-15-7-6-14(21)17(18(15)22)19(28)24-13-5-8-16(23-12-13)25-20(29)27-9-3-4-10-27/h5-8,12,26H,2-4,9-11H2,1H3,(H,24,28)(H,23,25,29)

Standard InChI Key:  KJIRGNWHHGJHJT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3731230

   Pyrrolidine-1-carboxylic acid {5-[6-chloro-2-fluoro-3-(propane-1-sulfonylamino)-benzoylamino]-pyridin-2-yl}-amide

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: 483.95

Molecular Weight (Monoisotopic): 483.1143

AlogP: 3.91

#Rotatable Bonds: 7

Polar Surface Area: 120.50

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.73

CX Basic pKa: 3.01

CX LogP: 2.35

CX LogD: 2.33

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.55

Np Likeness Score: -2.30

References

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

Source

Source(1):

• Patent Bioactivity Data