rac-1-(4-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)thiazol-2-yl)-N-(2-(isoxazol-5-yl)ethyl)piperazine-2-carboxamide

ID: ALA5178939

Chembl Id: CHEMBL5178939

PubChem CID: 168271772

Max Phase: Preclinical

Molecular Formula: C22H28N6O3S

Molecular Weight: 456.57

Associated Items:

Names and Identifiers

Canonical SMILES:  CCc1c(-c2csc(N3CCNCC3C(=O)NCCc3ccno3)n2)[nH]c(C)c1C(C)=O

Standard InChI:  InChI=1S/C22H28N6O3S/c1-4-16-19(14(3)29)13(2)26-20(16)17-12-32-22(27-17)28-10-9-23-11-18(28)21(30)24-7-5-15-6-8-25-31-15/h6,8,12,18,23,26H,4-5,7,9-11H2,1-3H3,(H,24,30)

Standard InChI Key:  MGZJHFUJKNWRTF-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5178939

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Associated Targets(Human)

BAZ2A Tchem Bromodomain adjacent to zinc finger domain protein 2A (266 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 456.57Molecular Weight (Monoisotopic): 456.1944AlogP: 2.34#Rotatable Bonds: 8
Polar Surface Area: 116.15Molecular Species: NEUTRALHBA: 8HBD: 3
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 13.41CX Basic pKa: 7.96CX LogP: 1.81CX LogD: 1.15
Aromatic Rings: 3Heavy Atoms: 32QED Weighted: 0.45Np Likeness Score: -1.34

References

1. Dalle Vedove A, Cazzanelli G, Batiste L, Marchand JR, Spiliotopoulos D, Corsi J, D'Agostino VG, Caflisch A, Lolli G..  (2022)  Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing.,  13  (9.0): [PMID:36105334] [10.1021/acsmedchemlett.2c00173]

Source