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US8604046, 98

ID: ALA3680105

PubChem CID: 46235464

Max Phase: Preclinical

Molecular Formula: C30H45FN4O2

Molecular Weight: 512.71

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  C[C@H]1CCCCN1[C@H]1CCN(c2ccc(N3CCC4(CCN(CC5CCOCC5)CC4)C3=O)c(F)c2)C1

Standard InChI:  InChI=1S/C30H45FN4O2/c1-23-4-2-3-13-34(23)26-7-14-33(22-26)25-5-6-28(27(31)20-25)35-17-12-30(29(35)36)10-15-32(16-11-30)21-24-8-18-37-19-9-24/h5-6,20,23-24,26H,2-4,7-19,21-22H2,1H3/t23-,26-/m0/s1

Standard InChI Key:  WVCRGGUDWOGUBV-OZXSUGGESA-N

Molfile:  

     RDKit          2D

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  -13.8093   -9.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6383   -8.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5008   -0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4948   -2.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7403   -3.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5148   -2.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4869   -3.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4294   -3.7025    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  1
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 37 13  1  0
M  END

Associated Targets(non-human)

HRH3 Histamine receptor H3 (146 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

Calculated Properties

Molecular Weight: 512.71Molecular Weight (Monoisotopic): 512.3527AlogP: 4.52#Rotatable Bonds: 5
Polar Surface Area: 39.26Molecular Species: BASEHBA: 5HBD:
#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 10.17CX LogP: 3.55CX LogD: -1.13
Aromatic Rings: 1Heavy Atoms: 37QED Weighted: 0.58Np Likeness Score: -1.00

References

1.  (2013)  Substituted piperidine spiro pyrrolidinone and piperidinone, preparation and therapeutic use thereof, 

Source

Source(1):