(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)

Grm4 Metabotropic glutamate receptor 4 (663 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Calculated Properties

Molecular Weight: 329.22Molecular Weight (Monoisotopic): 327.9881AlogP: 2.01#Rotatable Bonds: 2
Polar 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: 1.71
Aromatic 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]

Source