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(S)-7-chloro-3-isopropyl-5-phenyl-1H-benzo[e][1,4]diazepine-2(3H)-thione ID: ALA4218339
Chembl Id: CHEMBL4218339
PubChem CID: 139413979
Max Phase: Preclinical
Molecular Formula: C18H17ClN2S
Molecular Weight: 328.87
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=S
Standard InChI: InChI=1S/C18H17ClN2S/c1-11(2)16-18(22)20-15-9-8-13(19)10-14(15)17(21-16)12-6-4-3-5-7-12/h3-11,16H,1-2H3,(H,20,22)/t16-/m0/s1
Standard InChI Key: ZBDGSGHUORCIBV-INIZCTEOSA-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: 328.87Molecular Weight (Monoisotopic): 328.0801AlogP: 4.95#Rotatable Bonds: 2Polar Surface Area: 24.39Molecular Species: NEUTRALHBA: 2HBD: 1#RO5 Violations: ┄HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 8.27CX Basic pKa: 3.80CX LogP: 5.56CX LogD: 5.51Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.79Np Likeness Score: -0.45
References 1. Flohr A, Hutter R, Mueller B, Bohnert C, Pellisson M, Schaffhauser H.. (2017) Discovery of the first low-shift positive allosteric modulators for the muscarinic M1 receptor., 27 (24): [PMID:29146472 ] [10.1016/j.bmcl.2017.11.008 ]
