5-tert-butyl-7-(2-methylcyclohex-1-enyl)hepta-2,4,6-trien-1-amine

ID: ALA4465411

PubChem CID: 121373938

Max Phase: Preclinical

Molecular Formula: C18H29N

Molecular Weight: 259.44

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CC1=C(/C=C/C(=C/C=C/CN)C(C)(C)C)CCCC1

Standard InChI:  InChI=1S/C18H29N/c1-15-9-5-6-10-16(15)12-13-17(18(2,3)4)11-7-8-14-19/h7-8,11-13H,5-6,9-10,14,19H2,1-4H3/b8-7+,13-12+,17-11-

Standard InChI Key:  JVEDXAVACOEHDB-JLUVVWDZSA-N

Molfile:  

 
     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.3596   -5.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6399   -5.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7923   -5.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5032   -6.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2192   -4.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9290   -6.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2182   -5.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0731   -6.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452   -6.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6377   -6.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3535   -7.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0768   -6.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3481   -6.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0553   -5.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7635   -6.1594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9274   -4.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5120   -4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2115   -4.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7837   -7.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0
  2  6  1  0
  4  3  2  0
  6  7  2  0
  3  8  1  0
  7  4  1  0
  8  1  1  0
  8 12  2  0
  1  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  2 13  2  0
 13 14  1  0
 14 15  1  0
  5 16  1  0
  5 17  1  0
  5 18  1  0
 12 19  1  0
M  END

Alternative Forms

  1. Parent:

    ALA4465411

    ---

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

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: 259.44Molecular Weight (Monoisotopic): 259.2300AlogP: 4.92#Rotatable Bonds: 4
Polar Surface Area: 26.02Molecular Species: BASEHBA: 1HBD: 1
#RO5 Violations: HBA (Lipinski): 1HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 9.64CX LogP: 4.26CX LogD: 2.08
Aromatic Rings: Heavy Atoms: 19QED Weighted: 0.71Np Likeness Score: 0.88

References

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

Source