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

Alternative Forms

  1. Parent:

    ALA4467459

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Associated Targets(non-human)

Thoracic aorta (838 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: 382.32Molecular Weight (Monoisotopic): 381.0469AlogP: 4.87#Rotatable Bonds: 2
Polar 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: 5.49
Aromatic 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]

Source