2-(1H-indol-3-yl)-N-p-tolylthiazole-4-carboxamide

ID: ALA3618266

Chembl Id: CHEMBL3618266

PubChem CID: 137028285

Max Phase: Preclinical

Molecular Formula: C19H15N3OS

Molecular Weight: 333.42

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)c2csc(-c3c[nH]c4ccccc34)n2)cc1

Standard InChI:  InChI=1S/C19H15N3OS/c1-12-6-8-13(9-7-12)21-18(23)17-11-24-19(22-17)15-10-20-16-5-3-2-4-14(15)16/h2-11,20H,1H3,(H,21,23)

Standard InChI Key:  FRVABKFHQAXLEW-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3618266

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Associated Targets(Human)

HEK-293T (167025 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HeLa (62764 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PC-3 (62116 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MDA-MB-231 (73002 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
LNCaP (8286 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Escherichia coli (133304 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pseudomonas putida (467 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 333.42Molecular Weight (Monoisotopic): 333.0936AlogP: 4.85#Rotatable Bonds: 3
Polar Surface Area: 57.78Molecular Species: NEUTRALHBA: 3HBD: 2
#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.55CX Basic pKa: CX LogP: 4.75CX LogD: 4.75
Aromatic Rings: 4Heavy Atoms: 24QED Weighted: 0.56Np Likeness Score: -1.56

References

1. Tantak MP, Wang J, Singh RP, Kumar A, Shah K, Kumar D..  (2015)  2-(3'-Indolyl)-N-arylthiazole-4-carboxamides: Synthesis and evaluation of antibacterial and anticancer activities.,  25  (19): [PMID:26298501] [10.1016/j.bmcl.2015.07.105]

Source