9-cyclohexenyl-7-(4-methoxyphenyl)-3-methylnona-2,4,6,8-tetraen-1-amine

ID: ALA4469495

PubChem CID: 121373917

Max Phase: Preclinical

Molecular Formula: C23H29NO

Molecular Weight: 335.49

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=C\C=C\C(C)=C\CN)/C=C/C2=CCCCC2)cc1

Standard InChI:  InChI=1S/C23H29NO/c1-19(17-18-24)7-6-10-21(12-11-20-8-4-3-5-9-20)22-13-15-23(25-2)16-14-22/h6-8,10-17H,3-5,9,18,24H2,1-2H3/b7-6+,12-11+,19-17+,21-10-

Standard InChI Key:  PRZVTXWTYJEYIG-JQPJPVIESA-N

Molfile:  

 
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    7.8412   -4.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5566   -3.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -3.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1383   -3.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1379   -4.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8526   -2.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5615   -1.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

  1. Parent:

    ALA4469495

    ---

Associated Targets(non-human)

LRAT Lecithin retinol acyltransferase (88 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RPE65 Retinoid isomerohydrolase (75 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 335.49Molecular Weight (Monoisotopic): 335.2249AlogP: 5.60#Rotatable Bonds: 7
Polar Surface Area: 35.25Molecular Species: BASEHBA: 2HBD: 1
#RO5 Violations: 1HBA (Lipinski): 2HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 9.64CX LogP: 4.87CX LogD: 2.70
Aromatic Rings: 1Heavy Atoms: 25QED Weighted: 0.66Np Likeness Score: 0.75

References

1.  (2017)  Compounds and methods of treating ocular disorders, 

Source