N-(2-(2-methoxyphenylamino)-4'-methyl-4,5'-bithiazol-2'-yl)propionamide

ID: ALA4527282

Chembl Id: CHEMBL4527282

PubChem CID: 1117190

Max Phase: Preclinical

Molecular Formula: C17H18N4O2S2

Molecular Weight: 374.49

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CCC(=O)Nc1nc(C)c(-c2csc(Nc3ccccc3OC)n2)s1

Standard InChI:  InChI=1S/C17H18N4O2S2/c1-4-14(22)21-17-18-10(2)15(25-17)12-9-24-16(20-12)19-11-7-5-6-8-13(11)23-3/h5-9H,4H2,1-3H3,(H,19,20)(H,18,21,22)

Standard InChI Key:  KEQIERQAQHNNBZ-UHFFFAOYSA-N

Associated Targets(non-human)

Taok2 Serine/threonine-protein kinase TAO2 (71 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: 374.49Molecular Weight (Monoisotopic): 374.0871AlogP: 4.68#Rotatable Bonds: 6
Polar Surface Area: 76.14Molecular Species: NEUTRALHBA: 7HBD: 2
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 7.94CX Basic pKa: 1.40CX LogP: 4.04CX LogD: 3.94
Aromatic Rings: 3Heavy Atoms: 25QED Weighted: 0.66Np Likeness Score: -2.05

References

1. Piala AT, Akella R, Potts MB, Dudics-Giagnocavo SA, He H, Wei S, White MA, Posner BA, Goldsmith EJ..  (2016)  Discovery of novel TAOK2 inhibitor scaffolds from high-throughput screening.,  26  (16): [PMID:27426302] [10.1016/j.bmcl.2016.07.016]

Source