Ethyl 4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

ID: ALA523555

PubChem CID: 24851502

Max Phase: Preclinical

Molecular Formula: C25H23Cl2NO3

Molecular Weight: 456.37

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C25H23Cl2NO3/c1-3-31-25(30)22-14(2)28-20-11-16(15-7-5-4-6-8-15)12-21(29)24(20)23(22)18-10-9-17(26)13-19(18)27/h4-10,13,16,23,28H,3,11-12H2,1-2H3

Standard InChI Key:  SLTDBCRLPSTKBX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   12.9866   -4.2964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5938   -7.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1648   -8.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1648   -7.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8793   -6.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5950   -4.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3095   -4.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4516   -2.3202    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Associated Targets(non-human)

Stomach (183 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: 456.37Molecular Weight (Monoisotopic): 455.1055AlogP: 5.92#Rotatable Bonds: 4
Polar Surface Area: 55.40Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 5.13CX LogD: 5.13
Aromatic Rings: 2Heavy Atoms: 31QED Weighted: 0.58Np Likeness Score: -0.99

References

1. Gündüz MG, Sevim Oztürk G, Vural IM, Simşek R, Sarioğlu Y, Safak C..  (2008)  Evaluation of myorelaxant activity of 7-substituted hexahydroquinoline derivatives in isolated rabbit gastric fundus.,  43  (3): [PMID:17590241] [10.1016/j.ejmech.2007.04.012]

Source