3-Chloroprop-2-enyl 2-(2-oxoazepan-1-yl)acetate

ID: ALA4800205

Chembl Id: CHEMBL4800205

PubChem CID: 91941938

Max Phase: Preclinical

Molecular Formula: C11H16ClNO3

Molecular Weight: 245.71

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(CN1CCCCCC1=O)OCC=CCl

Standard InChI:  InChI=1S/C11H16ClNO3/c12-6-4-8-16-11(15)9-13-7-3-1-2-5-10(13)14/h4,6H,1-3,5,7-9H2

Standard InChI Key:  HMTJQDVNIWVMHS-UHFFFAOYSA-N

Alternative Forms

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

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 245.71Molecular Weight (Monoisotopic): 245.0819AlogP: 1.68#Rotatable Bonds: 4
Polar Surface Area: 46.61Molecular Species: NEUTRALHBA: 3HBD:
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 1.21CX LogD: 1.21
Aromatic Rings: Heavy Atoms: 16QED Weighted: 0.71Np Likeness Score: -0.70

References

1. University of Dundee.  (2021)  University of Dundee, Small-Polar-MMV Screening Library,  [10.6019/CHEMBL3988442]