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(S)-N-(3-bromophenyl)-5-oxo-1,4-thiazepane-3-carboxamide ID: ALA4754042
Chembl Id: CHEMBL4754042
PubChem CID: 95986375
Max Phase: Preclinical
Molecular Formula: C12H13BrN2O2S
Molecular Weight: 329.22
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: O=C1CCSC[C@H](C(=O)Nc2cccc(Br)c2)N1
Standard InChI: InChI=1S/C12H13BrN2O2S/c13-8-2-1-3-9(6-8)14-12(17)10-7-18-5-4-11(16)15-10/h1-3,6,10H,4-5,7H2,(H,14,17)(H,15,16)/t10-/m1/s1
Standard InChI Key: VMAJERDVFCRXCW-SNVBAGLBSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Calculated Properties Molecular Weight: 329.22Molecular Weight (Monoisotopic): 327.9881AlogP: 2.01#Rotatable Bonds: 2Polar Surface Area: 58.20Molecular Species: NEUTRALHBA: 3HBD: 2#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 10.70CX Basic pKa: ┄CX LogP: 1.71CX LogD: 1.71Aromatic Rings: 1Heavy Atoms: 18QED Weighted: 0.87Np Likeness Score: -1.43
References 1. Kent CN,Fulton MG,Stillwell KJ,Dickerson JW,Loch MT,Rodriguez AL,Blobaum AL,Boutaud O,Rook JL,Niswender CM,Conn PJ,Lindsley CW. (2021) Discovery and optimization of a novel CNS penetrant series of mGlu PAMs based on a 1,4-thiazepane core with in vivo efficacy in a preclinical Parkinsonian model., 37 [PMID:33556572 ] [10.1016/j.bmcl.2021.127838 ]