Methyl 12-(2-phenylthiazol-4-yl)abieta-8,11,13-trien-18-oate

ID: ALA4593614

Chembl Id: CHEMBL4593614

PubChem CID: 155569705

Max Phase: Preclinical

Molecular Formula: C30H35NO2S

Molecular Weight: 473.68

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  COC(=O)[C@]1(C)CCC[C@]2(C)c3cc(-c4csc(-c5ccccc5)n4)c(C(C)C)cc3CC[C@@H]12

Standard InChI:  InChI=1S/C30H35NO2S/c1-19(2)22-16-21-12-13-26-29(3,14-9-15-30(26,4)28(32)33-5)24(21)17-23(22)25-18-34-27(31-25)20-10-7-6-8-11-20/h6-8,10-11,16-19,26H,9,12-15H2,1-5H3/t26-,29-,30-/m1/s1

Standard InChI Key:  SKJSZOOKCDEIIT-KXTWMDTESA-N

Alternative Forms

  1. Parent:

    ALA4593614

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Associated Targets(Human)

ABHD12 Tchem Monoacylglycerol lipase ABHD12 (195 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ABHD16A Tchem Protein BAT5 (42 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: 473.68Molecular Weight (Monoisotopic): 473.2389AlogP: 7.78#Rotatable Bonds: 4
Polar Surface Area: 39.19Molecular Species: NEUTRALHBA: 4HBD:
#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 1.59CX LogP: 8.61CX LogD: 8.61
Aromatic Rings: 3Heavy Atoms: 34QED Weighted: 0.36Np Likeness Score: 0.69

References

1. Ahonen TJ, Savinainen JR, Yli-Kauhaluoma J, Kalso E, Laitinen JT, Moreira VM..  (2018)  Discovery of 12-Thiazole Abietanes as Selective Inhibitors of the Human Metabolic Serine Hydrolase hABHD16A.,  (12): [PMID:30613338] [10.1021/acsmedchemlett.8b00442]

Source