ID: ALA4576639

Max Phase: Preclinical

Molecular Formula: C27H29NO10

Molecular Weight: 527.53

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  CC(=O)OCC(C)(OC(C)=O)[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3C(=O)[C@@H]2C1

Standard InChI:  InChI=1S/C27H29NO10/c1-14(29)34-13-26(4,37-16(3)31)18-9-19-24(32)23-21(38-27(19,5)22(10-18)35-15(2)30)11-20(36-25(23)33)17-7-6-8-28-12-17/h6-8,11-12,18-19,22H,9-10,13H2,1-5H3/t18-,19-,22-,26?,27-/m0/s1

Standard InChI Key:  KCJBHQGKTRQNLF-PQTUVYCNSA-N

Associated Targets(Human)

Acyl coenzyme A:cholesterol acyltransferase 2 288 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

Properties

Molecular Weight: 527.53Molecular Weight (Monoisotopic): 527.1791AlogP: 2.88#Rotatable Bonds: 6
Polar Surface Area: 148.30Molecular Species: NEUTRALHBA: 11HBD: 0
#RO5 Violations: 2HBA (Lipinski): 11HBD (Lipinski): 0#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 4.21CX LogP: 0.97CX LogD: 0.97
Aromatic Rings: 2Heavy Atoms: 38QED Weighted: 0.40Np Likeness Score: 1.22

References

1.  (2016)  Class of tricyclic analogue, preparation method and use thereof, 

Source