5-bromo-3-chloro-N-(1-cyclopentyl-2-methylsulfonyl-imidazol-4-yl)-2-hydroxy-benzenesulfonamide

ID: ALA4645862

Chembl Id: CHEMBL4645862

PubChem CID: 146019259

Max Phase: Preclinical

Molecular Formula: C15H17BrClN3O5S2

Molecular Weight: 498.81

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)c1nc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)cn1C1CCCC1

Standard InChI:  InChI=1S/C15H17BrClN3O5S2/c1-26(22,23)15-18-13(8-20(15)10-4-2-3-5-10)19-27(24,25)12-7-9(16)6-11(17)14(12)21/h6-8,10,19,21H,2-5H2,1H3

Standard InChI Key:  ZBIVDOJYQHNICX-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4645862

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Associated Targets(Human)

WDR5 Tchem WD repeat-containing protein 5 (979 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
WDR5 Tchem MLL1-ASH2L/RbBP5/WDR5/DPY30 (42 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: 498.81Molecular Weight (Monoisotopic): 496.9482AlogP: 3.32#Rotatable Bonds: 5
Polar Surface Area: 118.36Molecular Species: ACIDHBA: 7HBD: 2
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 5.08CX Basic pKa: CX LogP: 3.11CX LogD: 0.92
Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.65Np Likeness Score: -1.24

References

1. Chacón Simon S, Wang F, Thomas LR, Phan J, Zhao B, Olejniczak ET, Macdonald JD, Shaw JG, Schlund C, Payne W, Creighton J, Stauffer SR, Waterson AG, Tansey WP, Fesik SW..  (2020)  Discovery of WD Repeat-Containing Protein 5 (WDR5)-MYC Inhibitors Using Fragment-Based Methods and Structure-Based Design.,  63  (8): [PMID:32223236] [10.1021/acs.jmedchem.0c00224]
2. de Esch IJP, Erlanson DA, Jahnke W, Johnson CN, Walsh L..  (2022)  Fragment-to-Lead Medicinal Chemistry Publications in 2020.,  65  (1.0): [PMID:34928151] [10.1021/acs.jmedchem.1c01803]

Source