5-((2-(Dimethylamino)ethyl)amino)-2-methylbenzo[d]thiazole-4,7-dione

ID: ALA5288122

Chembl Id: CHEMBL5288122

Max Phase: Preclinical

Molecular Formula: C12H15N3O2S

Molecular Weight: 265.34

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1nc2c(s1)C(=O)C=C(NCCN(C)C)C2=O

Standard InChI:  InChI=1S/C12H15N3O2S/c1-7-14-10-11(17)8(13-4-5-15(2)3)6-9(16)12(10)18-7/h6,13H,4-5H2,1-3H3

Standard InChI Key:  MTUYOFGUEXWKLC-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5288122

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Associated Targets(Human)

CDC25A Tchem Dual specificity phosphatase Cdc25A (619 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CDC25B Tchem Dual specificity phosphatase Cdc25B (1099 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CDC25C Tchem Dual specificity phosphatase Cdc25C (295 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 265.34Molecular Weight (Monoisotopic): 265.0885AlogP: 0.87#Rotatable Bonds: 4
Polar Surface Area: 62.30Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 7.41CX LogP: 0.09CX LogD: -0.22
Aromatic Rings: 1Heavy Atoms: 18QED Weighted: 0.87Np Likeness Score: -0.60

References

1. Tao Y, Hao X, Ding X, Cherukupalli S, Song Y, Liu X, Zhan P..  (2020)  Medicinal chemistry insights into novel CDC25 inhibitors.,  201  [PMID:32603979] [10.1016/j.ejmech.2020.112374]

Source