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

ID: ALA3942381

PubChem CID: 49779659

Max Phase: Preclinical

Molecular Formula: C23H22F2N6O3S

Molecular Weight: 500.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(N(C)C)nc4)cc23)c1F

Standard InChI:  InChI=1S/C23H22F2N6O3S/c1-4-7-35(33,34)30-18-6-5-17(24)19(20(18)25)21(32)16-12-27-22-15(16)8-13(9-26-22)14-10-28-23(29-11-14)31(2)3/h5-6,8-12,30H,4,7H2,1-3H3,(H,26,27)

Standard InChI Key:  CNMJRJRTAYPAML-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3942381

   N-[3-[5-[2-(dimethylamino)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]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: 500.53

Molecular Weight (Monoisotopic): 500.1442

AlogP: 3.75

#Rotatable Bonds: 8

Polar Surface Area: 120.94

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.87

CX Basic pKa: 2.87

CX LogP: 2.88

CX LogD: 2.87

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.35

Np Likeness Score: -1.33

References

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

Source

Source(1):

• Patent Bioactivity Data