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Compounds
ALA5174888

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

ID: ALA5174888

Chembl Id: CHEMBL5174888

PubChem CID: 58086751

Max Phase: Preclinical

Molecular Formula: C22H18F2N4O3S

Molecular Weight: 456.47

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F

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

Standard InChI Key: PQICCUMZJDLRSD-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA5174888
propane-1-sulfonic acid [2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-phenyl]amide

Associated Targets(Human)

BRAF Tclin Serine/threonine-protein kinase B-raf (11587 Activities)

Discover Target: BRAF

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAPK8 Tchem c-Jun N-terminal kinase 1 (5038 Activities)

Discover Target: MAPK8

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAP2K4 Tchem Dual specificity mitogen-activated protein kinase kinase 4 (1051 Activities)

Discover Target: MAP2K4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAP2K7 Tchem Dual specificity mitogen-activated protein kinase kinase 7 (1145 Activities)

Discover Target: MAP2K7

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAP3K20 Tchem Mixed lineage kinase 7 (1473 Activities)

Discover Target: MAP3K20

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

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: 4.66	CX LogP: 2.80	CX LogD: 2.79
Aromatic Rings: 4	Heavy Atoms: 32	QED Weighted: 0.40	Np Likeness Score: -1.42

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