4-chloro-N-[3-chloro-4-(trifluoromethoxy)phenyl]dithiazol-5-imine

ID: ALA4867768

Chembl Id: CHEMBL4867768

PubChem CID: 164622324

Max Phase: Preclinical

Molecular Formula: C11H9Cl2F3N2OS2

Molecular Weight: 377.24

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CC.FC(F)(F)Oc1ccc(/N=c2\ssnc2Cl)cc1Cl

Standard InChI:  InChI=1S/C9H3Cl2F3N2OS2.C2H6/c10-5-3-4(15-8-7(11)16-19-18-8)1-2-6(5)17-9(12,13)14;1-2/h1-3H;1-2H3/b15-8-;

Standard InChI Key:  MLZUYLRPWGRHEE-ZTXYIFKNSA-N

Alternative Forms

  1. Parent:

    ALA4867768

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Associated Targets(Human)

SLC1A5 Tchem Neutral amino acid transporter B(0) (65 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCF7 (126967 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
5637 (630 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DU-145 (51482 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PANC-1 (6144 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A-431 (6446 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: 377.24Molecular Weight (Monoisotopic): 375.9485AlogP: #Rotatable Bonds:
Polar Surface Area: Molecular Species: HBA: HBD:
#RO5 Violations: HBA (Lipinski): HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: CX LogD:
Aromatic Rings: Heavy Atoms: QED Weighted: Np Likeness Score:

References

1. Maffuid KA, Koyioni M, Torrice CD, Murphy WA, Mewada HK, Koutentis PA, Crona DJ, Asquith CRM..  (2021)  Design and evaluation of 1,2,3-dithiazoles and fused 1,2,4-dithiazines as anti-cancer agents.,  43  [PMID:33951490] [10.1016/j.bmcl.2021.128078]

Source