N-(2-fluoro-3-(5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl)-1-phenylmethanesulfonamide

ID: ALA4848804

PubChem CID: 146302404

Max Phase: Preclinical

Molecular Formula: C26H20FN5O4S

Molecular Weight: 517.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ncc(-c2cnc3[nH]cc(C(=O)c4cccc(NS(=O)(=O)Cc5ccccc5)c4F)c3c2)cn1

Standard InChI:  InChI=1S/C26H20FN5O4S/c1-36-26-30-12-18(13-31-26)17-10-20-21(14-29-25(20)28-11-17)24(33)19-8-5-9-22(23(19)27)32-37(34,35)15-16-6-3-2-4-7-16/h2-14,32H,15H2,1H3,(H,28,29)

Standard InChI Key:  VNUCFYAGMGVERJ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4848804

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 517.54

Molecular Weight (Monoisotopic): 517.1220

AlogP: 4.34

#Rotatable Bonds: 8

Polar Surface Area: 126.93

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.57

CX Basic pKa: 2.23

CX LogP: 3.32

CX LogD: 3.29

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.29

Np Likeness Score: -1.16

References

1. Klövekorn P, Pfaffenrot B, Juchum M, Selig R, Albrecht W, Zender L, Laufer SA..  (2021)  From off-to on-target: New BRAF-inhibitor-template-derived compounds selectively targeting mitogen activated protein kinase kinase 4 (MKK4).,  210  [PMID:33199152] [10.1016/j.ejmech.2020.112963]

Source

Source(1):

• Scientific Literature