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7-amino-N-(3-chloro-4-(piperazin-1-yl)phenethyl)-3-methylthieno[3,2-b]pyrazine-6-carboxamide ID: ALA4162425
Chembl Id: CHEMBL4162425
PubChem CID: 145957986
Max Phase: Preclinical
Molecular Formula: C20H23ClN6OS
Molecular Weight: 430.97
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1cnc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(Cl)c3)sc2n1
Standard InChI: InChI=1S/C20H23ClN6OS/c1-12-11-25-17-16(22)18(29-20(17)26-12)19(28)24-5-4-13-2-3-15(14(21)10-13)27-8-6-23-7-9-27/h2-3,10-11,23H,4-9,22H2,1H3,(H,24,28)
Standard InChI Key: RKBMPPDXAAJYSF-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: 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: 430.97Molecular Weight (Monoisotopic): 430.1343AlogP: 2.62#Rotatable Bonds: 5Polar Surface Area: 96.17Molecular Species: BASEHBA: 7HBD: 3#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 4#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 8.83CX LogP: 2.52CX LogD: 1.07Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.58Np Likeness Score: -1.65
References 1. Kargbo RB.. (2017) Ubiquitin-Specific Inhibitors for the Treatment of Cancers, Autoimmune, and Infectious Diseases., 8 (12): [PMID:29259735 ] [10.1021/acsmedchemlett.7b00449 ] 2. (2017) Thienopyrazine carboxamides as ubiquitin-specific protease inhibitors,