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6-Chloro-4-(3-chlorophenylaminothiocarbonylamino)-3,4-dihydro-2,2-dimethyl-2H-benzoxazine ID: ALA4467459
Chembl Id: CHEMBL4467459
PubChem CID: 155532731
Max Phase: Preclinical
Molecular Formula: C17H17Cl2N3OS
Molecular Weight: 382.32
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CC1(C)CN(NC(=S)Nc2cccc(Cl)c2)c2cc(Cl)ccc2O1
Standard InChI: InChI=1S/C17H17Cl2N3OS/c1-17(2)10-22(14-9-12(19)6-7-15(14)23-17)21-16(24)20-13-5-3-4-11(18)8-13/h3-9H,10H2,1-2H3,(H2,20,21,24)
Standard InChI Key: HDNDCQHROJTPGA-UHFFFAOYSA-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: 382.32Molecular Weight (Monoisotopic): 381.0469AlogP: 4.87#Rotatable Bonds: 2Polar Surface Area: 36.53Molecular Species: NEUTRALHBA: 3HBD: 2#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.18CX Basic pKa: ┄CX LogP: 5.49CX LogD: 5.49Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.72Np Likeness Score: -1.27
References 1. Pirotte B, Florence X, Goffin E, Lebrun P.. (2019) 2,2-Dimethyl-3,4-dihydro-2H -1,4-benzoxazines as isosteres of 2,2-dimethylchromans acting as inhibitors of insulin release and vascular smooth muscle relaxants., 10 (3): [PMID:31015906 ] [10.1039/C8MD00593A ]