N-(5-benzoyl-4-phenylthiazol-2-yl)-4-methoxybenzamide

ID: ALA4755914

Chembl Id: CHEMBL4755914

Cas Number: 312929-49-0

PubChem CID: 3977793

Max Phase: Preclinical

Molecular Formula: C24H18N2O3S

Molecular Weight: 414.49

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3)s2)cc1

Standard InChI:  InChI=1S/C24H18N2O3S/c1-29-19-14-12-18(13-15-19)23(28)26-24-25-20(16-8-4-2-5-9-16)22(30-24)21(27)17-10-6-3-7-11-17/h2-15H,1H3,(H,25,26,28)

Standard InChI Key:  GWTAISADZNYBMN-UHFFFAOYSA-N

Associated Targets(Human)

ADORA1 Tclin Adenosine A1 receptor (17603 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ADORA2A Tclin Adenosine A2a receptor (16305 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ADORA2B Tclin Adenosine A2b receptor (7672 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ADORA3 Tchem Adenosine A3 receptor (15931 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Adora1 Adenosine A1 receptor (6163 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Adora2a Adenosine A2a receptor (3360 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Adora2b Adenosine A2b receptor (205 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Adora3 Adenosine A3 receptor (846 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: 414.49Molecular Weight (Monoisotopic): 414.1038AlogP: 5.30#Rotatable Bonds: 6
Polar Surface Area: 68.29Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 11.30CX Basic pKa: CX LogP: 5.88CX LogD: 5.88
Aromatic Rings: 4Heavy Atoms: 30QED Weighted: 0.43Np Likeness Score: -1.32

References

1. Abdelrahman A,Yerande SG,Namasivayam V,Klapschinski TA,Alnouri MW,El-Tayeb A,Müller CE.  (2020)  Substituted 4-phenylthiazoles: Development of potent and selective A, A and dual A/A adenosine receptor antagonists.,  186  [PMID:31780082] [10.1016/j.ejmech.2019.111879]

Source