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SID49679008 ID: ALA1730394
Chembl Id: CHEMBL1730394
Cas Number: 879054-55-4
PubChem CID: 6499808
Max Phase: Preclinical
Molecular Formula: C19H29ClN4O4S
Molecular Weight: 444.99
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)N2CCC(C)CC2)CC1
Standard InChI: InChI=1S/C19H29ClN4O4S/c1-15-5-7-23(8-6-15)29(26,27)24-11-9-22(10-12-24)14-19(25)21-17-13-16(20)3-4-18(17)28-2/h3-4,13,15H,5-12,14H2,1-2H3,(H,21,25)
Standard InChI Key: MESKWLXKTLBNGU-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-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: 444.99Molecular Weight (Monoisotopic): 444.1598AlogP: 1.88#Rotatable Bonds: 6Polar Surface Area: 82.19Molecular Species: NEUTRALHBA: 5HBD: 1#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 11.84CX Basic pKa: 4.24CX LogP: 1.25CX LogD: 1.25Aromatic Rings: 1Heavy Atoms: 29QED Weighted: 0.72Np Likeness Score: -1.92
References 1. PubChem BioAssay data set, 2. Qunies AM, Mishra NM, Spitznagel BD, Du Y, Acuña VS, David Weaver C, Emmitte KA.. (2022) Structure-activity relationship studies in a new series of 2-amino-N-phenylacetamide inhibitors of Slack potassium channels., 76 [PMID:36184030 ] [10.1016/j.bmcl.2022.129013 ]
