(2S,E)-methyl 2-(benzyloxycarbonylamino)-5-hydroxy-5-methyldodec-3-enoate

ID: ALA4556712

Chembl Id: CHEMBL4556712

PubChem CID: 45109881

Max Phase: Preclinical

Molecular Formula: C22H33NO5

Molecular Weight: 391.51

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCCCCC(C)(O)/C=C/[C@H](NC(=O)OCc1ccccc1)C(=O)OC

Standard InChI:  InChI=1S/C22H33NO5/c1-4-5-6-7-11-15-22(2,26)16-14-19(20(24)27-3)23-21(25)28-17-18-12-9-8-10-13-18/h8-10,12-14,16,19,26H,4-7,11,15,17H2,1-3H3,(H,23,25)/b16-14+/t19-,22?/m0/s1

Standard InChI Key:  WODFTDUWTSIUTP-OCEBHWSSSA-N

Associated Targets(Human)

MBOAT4 Tchem Ghrelin O-acyltransferase (125 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Mboat4 Ghrelin O-acyltransferase (37 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: 391.51Molecular Weight (Monoisotopic): 391.2359AlogP: 4.12#Rotatable Bonds: 12
Polar Surface Area: 84.86Molecular Species: NEUTRALHBA: 5HBD: 2
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 13.33CX Basic pKa: CX LogP: 4.65CX LogD: 4.65
Aromatic Rings: 1Heavy Atoms: 28QED Weighted: 0.32Np Likeness Score: 0.62

References

1.  (2012)  Small molecule inhibitors of ghrelin O-acyltransferase, 

Source