ID: ALA2260194

Max Phase: Preclinical

Molecular Formula: C31H26N4O2

Molecular Weight: 486.58

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  COC(=O)c1ccc(-c2ccc(Cn3c(C)nc4ccc(-c5nc6ccccc6n5C)cc43)cc2)cc1

Standard InChI:  InChI=1S/C31H26N4O2/c1-20-32-27-17-16-25(30-33-26-6-4-5-7-28(26)34(30)2)18-29(27)35(20)19-21-8-10-22(11-9-21)23-12-14-24(15-13-23)31(36)37-3/h4-18H,19H2,1-3H3

Standard InChI Key:  CXBBAULOELQRLR-UHFFFAOYSA-N

Associated Targets(Human)

Peroxisome proliferator-activated receptor gamma 15191 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Type-1A angiotensin II receptor 520 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

3T3-L1 3664 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

Properties

Molecular Weight: 486.58Molecular Weight (Monoisotopic): 486.2056AlogP: 6.40#Rotatable Bonds: 5
Polar Surface Area: 61.94Molecular Species: NEUTRALHBA: 6HBD: 0
#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): 0#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 5.71CX LogP: 6.52CX LogD: 6.51
Aromatic Rings: 6Heavy Atoms: 37QED Weighted: 0.26Np Likeness Score: -1.03

References

1. Mizuno CS, Chittiboyina AG, Patny A, Kurtz TW, Pershadsingh HA, Speth RC, Karamyan VT, Avery MA.  (2009)  Design, synthesis, and docking studies of telmisartan analogs for the treatment of metabolic syndrome,  18  (8): [10.1007/s00044-008-9153-9]

Source