N-[2,4-Difluoro-3-(5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-phenyl]-2,5-difluoro-benzenesulfonamide

ID: ALA3986998

PubChem CID: 49778972

Max Phase: Preclinical

Molecular Formula: C21H13F4N3O3S

Molecular Weight: 463.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)c2c1

Standard InChI:  InChI=1S/C21H13F4N3O3S/c1-10-6-12-13(9-27-21(12)26-8-10)20(29)18-15(24)4-5-16(19(18)25)28-32(30,31)17-7-11(22)2-3-14(17)23/h2-9,28H,1H3,(H,26,27)

Standard InChI Key:  ATZIGZLUVPCYNG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    8.4112  -21.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352  -21.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2489  -21.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2538  -22.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1208  -22.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1267  -23.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9448  -23.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3489  -23.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9344  -22.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8974  -23.2641    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274  -21.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1661  -23.2382    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  4 31  1  0
 28 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3986998

   N-[2,4-difluoro-3-(5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2,5-difluorobenzenesulfonamide

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: 463.41

Molecular Weight (Monoisotopic): 463.0614

AlogP: 4.46

#Rotatable Bonds: 5

Polar Surface Area: 91.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.55

CX Basic pKa: 3.23

CX LogP: 4.25

CX LogD: 4.06

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.34

Np Likeness Score: -1.49

References

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

Source

Source(1):

• Patent Bioactivity Data