2-(2-ethyl-4-(4-methoxyphenyl)-2-methyltetrahydro-2H-pyran-4-yl)ethanamine

ID: ALA521787

PubChem CID: 3132828

Max Phase: Preclinical

Molecular Formula: C17H27NO2

Molecular Weight: 277.41

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CCC1(C)CC(CCN)(c2ccc(OC)cc2)CCO1

Standard InChI:  InChI=1S/C17H27NO2/c1-4-16(2)13-17(9-11-18,10-12-20-16)14-5-7-15(19-3)8-6-14/h5-8H,4,9-13,18H2,1-3H3

Standard InChI Key:  JSZSRSVBYOBTJA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -4.4189   -0.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8377   -0.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4298   -1.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6015   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1827   -0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5922   -0.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2331   -1.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2253   -2.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8137   -2.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7755   -1.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4732   -0.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7542   -0.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0452   -0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547    0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792    0.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4852    0.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9511   -1.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390   -2.2760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3464    0.8261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731    0.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5 10  1  0
  3  4  1  0
  5 11  1  0
  4  5  1  0
 11 12  2  0
  5  6  1  0
 12 13  1  0
 13 14  2  0
  3  7  1  0
 14 15  1  0
  1  2  1  0
 15 16  2  0
 16 11  1  0
  3  8  1  0
 10 17  1  0
  1  6  1  0
 17 18  1  0
  8  9  1  0
 14 19  1  0
  2  3  1  0
 19 20  1  0
M  END

Associated Targets(non-human)

cyp51 Lanosterol 14-alpha demethylase (36 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: 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: 277.41Molecular Weight (Monoisotopic): 277.2042AlogP: 3.26#Rotatable Bonds: 5
Polar Surface Area: 44.48Molecular Species: BASEHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 10.03CX LogP: 2.66CX LogD: 0.17
Aromatic Rings: 1Heavy Atoms: 20QED Weighted: 0.90Np Likeness Score: 0.38

References

1. Podust LM, von Kries JP, Eddine AN, Kim Y, Yermalitskaya LV, Kuehne R, Ouellet H, Warrier T, Alteköster M, Lee JS, Rademann J, Oschkinat H, Kaufmann SH, Waterman MR..  (2007)  Small-molecule scaffolds for CYP51 inhibitors identified by high-throughput screening and defined by X-ray crystallography.,  51  (11): [PMID:17846131] [10.1128/aac.00311-07]

Source