N-(3-(5-(7-chloro-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl)-1-phenylmethanesulfonamide

ID: ALA4868537

PubChem CID: 146302471

Max Phase: Preclinical

Molecular Formula: C29H21ClFN3O5S

Molecular Weight: 578.02

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  O=C(c1cccc(NS(=O)(=O)Cc2ccccc2)c1F)c1c[nH]c2ncc(-c3cc4c(cc3Cl)OCCO4)cc12

Standard InChI:  InChI=1S/C29H21ClFN3O5S/c30-23-13-26-25(38-9-10-39-26)12-20(23)18-11-21-22(15-33-29(21)32-14-18)28(35)19-7-4-8-24(27(19)31)34-40(36,37)16-17-5-2-1-3-6-17/h1-8,11-15,34H,9-10,16H2,(H,32,33)

Standard InChI Key:  MATCUWKEZMKGMP-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4868537

    ---

Associated Targets(Human)

BRAF Tclin Serine/threonine-protein kinase B-raf (11587 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MAP4K5 Tchem Mitogen-activated protein kinase kinase kinase kinase 5 (1523 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MAP2K7 Tchem Dual specificity mitogen-activated protein kinase kinase 7 (1145 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MAPK8 Tchem c-Jun N-terminal kinase 1 (5038 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MAP3K20 Tchem Mixed lineage kinase 7 (1473 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Map2k4 Dual specificity mitogen-activated protein kinase kinase 4 (99 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 578.02Molecular Weight (Monoisotopic): 577.0874AlogP: 5.97#Rotatable Bonds: 7
Polar Surface Area: 110.38Molecular Species: NEUTRALHBA: 6HBD: 2
#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 8.57CX Basic pKa: 1.41CX LogP: 4.84CX LogD: 4.81
Aromatic Rings: 5Heavy Atoms: 40QED Weighted: 0.23Np Likeness Score: -1.11

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