ID: ALA2348611

Max Phase: Preclinical

Molecular Formula: C29H36N2O9

Molecular Weight: 556.61

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  COc1ccc(OCCN2CCC3CCCC(C2=O)N3C(=O)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC

Standard InChI:  InChI=1S/C29H36N2O9/c1-35-22-10-9-20(17-23(22)36-2)40-14-13-30-12-11-19-7-6-8-21(28(30)33)31(19)29(34)26(32)18-15-24(37-3)27(39-5)25(16-18)38-4/h9-10,15-17,19,21H,6-8,11-14H2,1-5H3

Standard InChI Key:  NKYMACFEIZUHEA-UHFFFAOYSA-N

Associated Targets(Human)

Peptidyl-prolyl cis-trans isomerase FKBP5 259 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: 556.61Molecular Weight (Monoisotopic): 556.2421AlogP: 2.97#Rotatable Bonds: 11
Polar Surface Area: 113.07Molecular Species: NEUTRALHBA: 9HBD: 0
#RO5 Violations: 1HBA (Lipinski): 11HBD (Lipinski): 0#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: CX LogP: 2.12CX LogD: 2.12
Aromatic Rings: 2Heavy Atoms: 40QED Weighted: 0.30Np Likeness Score: -0.37

References

1. Wang Y, Kirschner A, Fabian AK, Gopalakrishnan R, Kress C, Hoogeland B, Koch U, Kozany C, Bracher A, Hausch F..  (2013)  Increasing the efficiency of ligands for FK506-binding protein 51 by conformational control.,  56  (10): [PMID:23647266] [10.1021/jm400087k]

Source