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

ID: ALA5184986

Chembl Id: CHEMBL5184986

PubChem CID: 58086887

Max Phase: Preclinical

Molecular Formula: C22H18F2N4O3S

Molecular Weight: 456.47

Names and Identifiers

Canonical SMILES:  CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccncc4)cc23)c1F

Standard InChI:  InChI=1S/C22H18F2N4O3S/c1-2-9-32(30,31)28-18-4-3-17(23)19(20(18)24)21(29)16-12-27-22-15(16)10-14(11-26-22)13-5-7-25-8-6-13/h3-8,10-12,28H,2,9H2,1H3,(H,26,27)

Standard InChI Key:  KSAIARSTQBDRKY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5184986

   N-[2,4-difluoro-3-(5-pyridin-4-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:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 456.47

Molecular Weight (Monoisotopic): 456.1068

AlogP: 4.29

#Rotatable Bonds: 7

Polar Surface Area: 104.81

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.87

CX Basic pKa: 4.96

CX LogP: 2.80

CX LogD: 2.79

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.40

Np Likeness Score: -1.32

References

1. Juchum M, Pfaffenrot B, Klövekorn P, Selig R, Albrecht W, Zender L, Laufer SA..  (2022)  Scaffold modified Vemurafenib analogues as highly selective mitogen activated protein kinase kinase 4 (MKK4) inhibitors.,  240  [PMID:35868124] [10.1016/j.ejmech.2022.114584]

Source

Source(1):

• Scientific Literature