12,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol

ID: ALA606831

PubChem CID: 46877965

Max Phase: Preclinical

Molecular Formula: C18H25NO

Molecular Weight: 271.40

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CC1CC[C@]23CCN(C)[C@H](Cc4ccc(O)cc42)C3C1

Standard InChI:  InChI=1S/C18H25NO/c1-12-5-6-18-7-8-19(2)17(16(18)9-12)10-13-3-4-14(20)11-15(13)18/h3-4,11-12,16-17,20H,5-10H2,1-2H3/t12?,16?,17-,18+/m1/s1

Standard InChI Key:  YYMMTLGSPVPZOZ-QUSAIAECSA-N

Molfile:  

     RDKit          2D

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   -1.3800    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8800    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8800   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0400   -0.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9700   -2.4500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400   -1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4900   -1.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800   -0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200    2.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9200   -1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400    0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1400   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4400    0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8600    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0300   -0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4000    2.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444   -3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552    1.4736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0865    3.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849   -2.5187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0
  4  1  1  0
  5 11  1  0
  6  4  1  0
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  1  8  1  1
  9  1  1  0
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 12  4  2  0
 13  6  2  0
 14 12  1  0
 15  9  1  0
 16 14  2  0
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 20 17  1  0
 17 10  1  0
  3  5  1  0
  7  3  1  0
 16 13  1  0
  3 21  1  6
M  END

Associated Targets(non-human)

Oprm1 Opioid receptor (338 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: 271.40Molecular Weight (Monoisotopic): 271.1936AlogP: 3.33#Rotatable Bonds:
Polar Surface Area: 23.47Molecular Species: BASEHBA: 2HBD: 1
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 10.47CX Basic pKa: 9.67CX LogP: 3.18CX LogD: 1.21
Aromatic Rings: 1Heavy Atoms: 20QED Weighted: 0.78Np Likeness Score: 1.76

References

1. Hernández-Gallegos Z, Lehmann PA..  (1990)  A Free-Wilson/Fujita-Ban analysis and prediction of the analgesic potency of some 3-hydroxy- and 3-methoxy-N-alkylmorphinan-6-one opioids.,  33  (10): [PMID:2213833] [10.1021/jm00172a021]

Source