N-(9-Hydroxy-9H-fluoren-3-yl)-2-[4-(8-methyl-2-oxo-4H-benzo[d][1,3]oxazin-1-yl)-piperidin-1-yl]-acetamide

ID: ALA535824

Chembl Id: CHEMBL535824

PubChem CID: 10414311

Max Phase: Preclinical

Molecular Formula: C29H30ClN3O4

Molecular Weight: 483.57

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cccc2c1N(C1CCN(CC(=O)Nc3ccc4c(c3)-c3ccccc3C4O)CC1)C(=O)OC2.Cl

Standard InChI:  InChI=1S/C29H29N3O4.ClH/c1-18-5-4-6-19-17-36-29(35)32(27(18)19)21-11-13-31(14-12-21)16-26(33)30-20-9-10-24-25(15-20)22-7-2-3-8-23(22)28(24)34;/h2-10,15,21,28,34H,11-14,16-17H2,1H3,(H,30,33);1H

Standard InChI Key:  DYWMLWULWQQNBN-UHFFFAOYSA-N

Associated Targets(non-human)

Npy5r Neuropeptide Y receptor type 5 (108 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 483.57Molecular Weight (Monoisotopic): 483.2158AlogP: 4.62#Rotatable Bonds: 4
Polar Surface Area: 82.11Molecular Species: NEUTRALHBA: 5HBD: 2
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 13.24CX Basic pKa: 6.68CX LogP: 3.59CX LogD: 3.51
Aromatic Rings: 3Heavy Atoms: 36QED Weighted: 0.57Np Likeness Score: -0.85

References

1. Torrens A, Mas J, Port A, Castrillo JA, Sanfeliu O, Guitart X, Dordal A, Romero G, Fisas MA, Sánchez E, Hernández E, Pérez P, Pérez R, Buschmann H..  (2005)  Synthesis of new benzoxazinone derivatives as neuropeptide Y5 antagonists for the treatment of obesity.,  48  (6): [PMID:15771450] [10.1021/jm049599u]

Source