Methyl2-(((2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl)thio)acetate

ID: ALA3219984

PubChem CID: 89400204

Max Phase: Preclinical

Molecular Formula: C23H38O2S

Molecular Weight: 378.62

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COC(=O)CSC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C

Standard InChI:  InChI=1S/C23H38O2S/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-17-26-18-23(24)25-6/h10,12,14,16H,7-9,11,13,15,17-18H2,1-6H3/b20-12+,21-14+,22-16+

Standard InChI Key:  LNAPXIZDCATOAK-VOLDSXALSA-N

Molfile:  

     RDKit          2D

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   11.3969  -26.7974    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8258  -26.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5418  -27.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6836  -26.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3996  -27.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1125  -26.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4056  -29.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8286  -27.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5414  -26.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2575  -27.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9703  -26.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2605  -28.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6864  -27.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3992  -26.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1153  -27.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8281  -26.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1184  -27.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24 26  1  0
M  END

Associated Targets(Human)

ICMT Tchem Isoprenylcysteine carboxyl methyltransferase (596 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: 378.62Molecular Weight (Monoisotopic): 378.2593AlogP: 7.04#Rotatable Bonds: 13
Polar Surface Area: 26.30Molecular Species: NEUTRALHBA: 3HBD:
#RO5 Violations: 1HBA (Lipinski): 2HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 6.77CX LogD: 6.77
Aromatic Rings: Heavy Atoms: 26QED Weighted: 0.20Np Likeness Score: 0.69

References

1. Majmudar JD, Morrison-Logue A, Song J, Hrycyna CA, Gibbs RA.  (2012)  Identification of a novel nanomolar inhibitor of hIcmt via a carboxylate replacement approach,  (9): [10.1039/C2MD20108A]

Source