ethyl 2-(5-methylisoxazole-3-carboxamido)thiazole-4-carboxylate

ID: ALA4440161

Chembl Id: CHEMBL4440161

Cas Number: 941991-01-1

PubChem CID: 16953671

Max Phase: Preclinical

Molecular Formula: C11H11N3O4S

Molecular Weight: 281.29

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1csc(NC(=O)c2cc(C)on2)n1

Standard InChI:  InChI=1S/C11H11N3O4S/c1-3-17-10(16)8-5-19-11(12-8)13-9(15)7-4-6(2)18-14-7/h4-5H,3H2,1-2H3,(H,12,13,15)

Standard InChI Key:  VZGLUVGOPLJHRK-UHFFFAOYSA-N

Associated Targets(Human)

JMJD6 Tchem Bifunctional arginine demethylase and lysyl-hydroxylase JMJD6 (51 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: 281.29Molecular Weight (Monoisotopic): 281.0470AlogP: 1.87#Rotatable Bonds: 4
Polar Surface Area: 94.32Molecular Species: NEUTRALHBA: 7HBD: 1
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 9.54CX Basic pKa: CX LogP: 1.90CX LogD: 1.90
Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.86Np Likeness Score: -2.77

References

1. Ran T, Xiao R, Huang Q, Yuan H, Lu T, Liu W..  (2019)  In Silico Discovery of JMJD6 Inhibitors for Cancer Treatment.,  10  (12): [PMID:31857835] [10.1021/acsmedchemlett.9b00264]

Source