3-hydroxy-4-(4'-((2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-ylamino)methyl)biphenyl-2-yloxy)cyclobut-3-ene-1,2-dione

ID: ALA2205685

Chembl Id: CHEMBL2205685

PubChem CID: 71455883

Max Phase: Preclinical

Molecular Formula: C26H20F3N3O4

Molecular Weight: 495.46

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=c1c(O)c(Oc2ccccc2-c2ccc(CNc3nc(C(F)(F)F)nc4c3CCCC4)cc2)c1=O

Standard InChI:  InChI=1S/C26H20F3N3O4/c27-26(28,29)25-31-18-7-3-1-6-17(18)24(32-25)30-13-14-9-11-15(12-10-14)16-5-2-4-8-19(16)36-23-21(34)20(33)22(23)35/h2,4-5,8-12,34H,1,3,6-7,13H2,(H,30,31,32)

Standard InChI Key:  UNNVPYNADHXGLX-UHFFFAOYSA-N

Associated Targets(Human)

AGTR2 Tchem Angiotensin II type 2 (AT-2) receptor (2549 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: 495.46Molecular Weight (Monoisotopic): 495.1406AlogP: 4.75#Rotatable Bonds: 6
Polar Surface Area: 101.41Molecular Species: ACIDHBA: 7HBD: 2
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 5.67CX Basic pKa: 1.94CX LogP: 5.71CX LogD: 3.98
Aromatic Rings: 4Heavy Atoms: 36QED Weighted: 0.37Np Likeness Score: -0.74

References

1. Meanwell NA..  (2011)  Synopsis of some recent tactical application of bioisosteres in drug design.,  54  (8): [PMID:21413808] [10.1021/jm1013693]
2. Chasák J, Šlachtová V, Urban M, Brulíková L..  (2021)  Squaric acid analogues in medicinal chemistry.,  209  [PMID:33035923] [10.1016/j.ejmech.2020.112872]

Source