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

ID: ALA3941565

PubChem CID: 49779915

Max Phase: Preclinical

Molecular Formula: C29H31F2N5O4S

Molecular Weight: 583.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(OCCCN5CCCC5)nc4)cc23)c1F

Standard InChI:  InChI=1S/C29H31F2N5O4S/c1-2-14-41(38,39)35-24-8-7-23(30)26(27(24)31)28(37)22-18-34-29-21(22)15-20(17-33-29)19-6-9-25(32-16-19)40-13-5-12-36-10-3-4-11-36/h6-9,15-18,35H,2-5,10-14H2,1H3,(H,33,34)

Standard InChI Key:  UJQYWQCKAHYIAY-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3941565

   N-[2,4-difluoro-3-[5-[6-(3-pyrrolidin-1-ylpropoxy)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: 583.66

Molecular Weight (Monoisotopic): 583.2065

AlogP: 5.15

#Rotatable Bonds: 12

Polar Surface Area: 117.28

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.67

CX Basic pKa: 9.30

CX LogP: 3.00

CX LogD: 1.96

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.17

Np Likeness Score: -1.57

References

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

Source

Source(1):

• Patent Bioactivity Data