Propane-1-sulfonic acid (2,4-difluoro-3-{5-[6-(2-pyrrolidin-1-yl-ethoxy)-pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl}-phenyl)-amide

ID: ALA3958968

PubChem CID: 49779913

Max Phase: Preclinical

Molecular Formula: C28H29F2N5O4S

Molecular Weight: 569.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(OCCN5CCCC5)nc4)cc23)c1F

Standard InChI:  InChI=1S/C28H29F2N5O4S/c1-2-13-40(37,38)34-23-7-6-22(29)25(26(23)30)27(36)21-17-33-28-20(21)14-19(16-32-28)18-5-8-24(31-15-18)39-12-11-35-9-3-4-10-35/h5-8,14-17,34H,2-4,9-13H2,1H3,(H,32,33)

Standard InChI Key:  FPASKTFJWKPSOL-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3958968

   N-[2,4-difluoro-3-[5-[6-(2-pyrrolidin-1-ylethoxy)pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide

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: 569.63

Molecular Weight (Monoisotopic): 569.1908

AlogP: 4.76

#Rotatable Bonds: 11

Polar Surface Area: 117.28

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.06

CX Basic pKa: 8.43

CX LogP: 3.18

CX LogD: 2.39

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.25

Np Likeness Score: -1.58

References

1.  (2012)  Compounds and methods for kinase modulation, and indications thereof, 

Source

Source(1):

• Patent Bioactivity Data