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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
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: 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: 456.57Molecular Weight (Monoisotopic): 456.1944AlogP: 2.34#Rotatable Bonds: 8Polar 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: 1.15Aromatic 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 ]