4-Methoxy-N-(5-(4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)-4-phenylthiazol-2-yl)benzamide

ID: ALA4757397

Chembl Id: CHEMBL4757397

PubChem CID: 162657316

Max Phase: Preclinical

Molecular Formula: C31H22N4O3S

Molecular Weight: 530.61

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3nc4ccccc4c(=O)n3-c3ccccc3)s2)cc1

Standard InChI:  InChI=1S/C31H22N4O3S/c1-38-23-18-16-21(17-19-23)29(36)34-31-33-26(20-10-4-2-5-11-20)27(39-31)28-32-25-15-9-8-14-24(25)30(37)35(28)22-12-6-3-7-13-22/h2-19H,1H3,(H,33,34,36)

Standard InChI Key:  UEVKJYBSYSNIQJ-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4757397

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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

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: 530.61Molecular Weight (Monoisotopic): 530.1413AlogP: 6.44#Rotatable Bonds: 6
Polar Surface Area: 86.11Molecular Species: NEUTRALHBA: 7HBD: 1
#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.34CX Basic pKa: CX LogP: 6.95CX LogD: 6.95
Aromatic Rings: 6Heavy Atoms: 39QED Weighted: 0.27Np Likeness Score: -1.22

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]
2. Saini A, Patel R, Gaba S, Singh G, Gupta GD, Monga V..  (2022)  Adenosine receptor antagonists: Recent advances and therapeutic perspective.,  227  [PMID:34695776] [10.1016/j.ejmech.2021.113907]

Source